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168839-20-1 | 1H-Pyrrole-3-propanoic acid, 5-(ethoxycarbonyl)-2-formyl-4-methyl-
CAS No: 168839-20-1 Catalog No: AG001YCC MDL No:
Product Description
Catalog Number:
AG001YCC
Chemical Name:
1H-Pyrrole-3-propanoic acid, 5-(ethoxycarbonyl)-2-formyl-4-methyl-
CAS Number:
168839-20-1
Molecular Formula:
C12H15NO5
Molecular Weight:
253.2512
IUPAC Name:
3-(5-ethoxycarbonyl-2-formyl-4-methyl-1H-pyrrol-3-yl)propanoic acid
InChI:
InChI=1S/C12H15NO5/c1-3-18-12(17)11-7(2)8(4-5-10(15)16)9(6-14)13-11/h6,13H,3-5H2,1-2H3,(H,15,16)
InChI Key:
AWJNYXVKHLYGNZ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1[nH]c(c(c1C)CCC(=O)O)C=O
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
253.095g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.254g/mol
Monoisotopic Mass:
253.095g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
96.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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