4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid

C14H18N2O3 — CID 63175136

IUPAC4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
SMILESCN(C)C1CCN(C(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H18N2O3/c1-15(2)12-7-8-16(9-12)13(17)10-3-5-11(6-4-10)14(18)19/h3-6,12H,7-9H2,1-2H3,(H,18,19)
InChIKeySNWBKBLKIWYROU-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.16
Rot. Bonds3

About 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid

4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 63175136) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID63175136
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
SMILESCN(C)C1CCN(C(=O)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C14H18N2O3/c1-15(2)12-7-8-16(9-12)13(17)10-3-5-11(6-4-10)14(18)19/h3-6,12H,7-9H2,1-2H3,(H,18,19)
InChIKeySNWBKBLKIWYROU-UHFFFAOYSA-N
XLogP1.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-tert-butylphenyl)-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 121450401
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
4-[[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 63550040
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-(6-iodo-3-pyridinyl)methanone
CID 134405988
N-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-4-phenylbenzamide
CID 24794963
(3-amino-4-bromophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63166595
[3-(dimethylamino)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 55159465
2-[4-[(3R)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]benzonitrile
CID 126453381
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid (CID 63175136) is 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid is CN(C)C1CCN(C(=O)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is SNWBKBLKIWYROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-15(2)12-7-8-16(9-12)13(17)10-3-5-11(6-4-10)14(18)19/h3-6,12H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid?
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 63175136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).