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20303-31-5 | 1H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl ester
CAS No: 20303-31-5 Catalog No: AG0028N3 MDL No:MFCD00010681
Product Description
Catalog Number:
AG0028N3
Chemical Name:
1H-Pyrrole-3-propanoic acid, 2,4-dimethyl-5-[(phenylmethoxy)carbonyl]-, methyl ester
CAS Number:
20303-31-5
Molecular Formula:
C18H21NO4
Molecular Weight:
315.3636
MDL Number:
MFCD00010681
IUPAC Name:
benzyl 4-(3-methoxy-3-oxopropyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
InChI:
InChI=1S/C18H21NO4/c1-12-15(9-10-16(20)22-3)13(2)19-17(12)18(21)23-11-14-7-5-4-6-8-14/h4-8,19H,9-11H2,1-3H3
InChI Key:
KCXNIAMRWFWMOX-UHFFFAOYSA-N
SMILES:
COC(=O)CCc1c(C)[nH]c(c1C)C(=O)OCc1ccccc1
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.147g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
315.369g/mol
Monoisotopic Mass:
315.147g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
68.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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