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101038-63-5 | Benzoic acid, 4-(1-pyrrolidinyl)-, ethyl ester
CAS No: 101038-63-5 Catalog No: AG0003L3 MDL No:
Product Description
Catalog Number:
AG0003L3
Chemical Name:
Benzoic acid, 4-(1-pyrrolidinyl)-, ethyl ester
CAS Number:
101038-63-5
Molecular Formula:
C13H17NO2
Molecular Weight:
219.2796
IUPAC Name:
ethyl 4-pyrrolidin-1-ylbenzoate
InChI:
InChI=1S/C13H17NO2/c1-2-16-13(15)11-5-7-12(8-6-11)14-9-3-4-10-14/h5-8H,2-4,9-10H2,1H3
InChI Key:
RKJDCQVVECOVJR-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1)N1CCCC1
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
219.126g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
219.284g/mol
Monoisotopic Mass:
219.126g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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