1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid

C14H17NO5 — CID 24699096

IUPAC1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCCC2C(=O)O)c1OC
InChIInChI=1S/C14H17NO5/c1-19-11-7-3-5-9(12(11)20-2)13(16)15-8-4-6-10(15)14(17)18/h3,5,7,10H,4,6,8H2,1-2H3,(H,17,18)
InChIKeyQNXNXRFZBTYQGW-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.39
Rot. Bonds4

About 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid

1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 24699096) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID24699096
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2CCCC2C(=O)O)c1OC
InChIInChI=1S/C14H17NO5/c1-19-11-7-3-5-9(12(11)20-2)13(16)15-8-4-6-10(15)14(17)18/h3,5,7,10H,4,6,8H2,1-2H3,(H,17,18)
InChIKeyQNXNXRFZBTYQGW-UHFFFAOYSA-N
XLogP1.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2,6-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 42256587
1-(2-hydroxy-3-methoxybenzoyl)piperidine-2-carboxylic acid
CID 24689574
(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91367031
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95316336
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
(2S)-1-(2-methoxy-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 110834780
[(3aR,8aR)-1-methyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]-(2,3-dimethoxyphenyl)methanone
CID 110136269
(2,3-dimethoxyphenyl)-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 97000799
1-(2-fluoro-6-methoxybenzoyl)piperidine-2-carboxylic acid
CID 65432630
[2-(aminomethyl)piperidin-1-yl]-(2,3-dimethoxyphenyl)methanone;hydrochloride
CID 119469424
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
1-(2-fluoro-6-methoxybenzoyl)azepane-2-carboxylic acid
CID 65433605

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 24699096) is 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid is COc1cccc(C(=O)N2CCCC2C(=O)O)c1OC.
What is the InChIKey of 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QNXNXRFZBTYQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-19-11-7-3-5-9(12(11)20-2)13(16)15-8-4-6-10(15)14(17)18/h3,5,7,10H,4,6,8H2,1-2H3,(H,17,18).
What are the key properties of 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid?
1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 279.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24699096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).