3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride

C15H20ClNO4 — CID 141091394

IUPAC3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
SMILESCOC[C@@H]1CCCN1C(=O)c1cc(C)cc(C(=O)O)c1.Cl
InChIInChI=1S/C15H19NO4.ClH/c1-10-6-11(8-12(7-10)15(18)19)14(17)16-5-3-4-13(16)9-20-2;/h6-8,13H,3-5,9H2,1-2H3,(H,18,19);1H/t13-;/m0./s1
InChIKeyYRJDCLDCIPFXDX-ZOWNYOTGSA-N
MW313.78 g/mol
LogP2.37
Rot. Bonds4

About 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride

3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride (PubChem CID 141091394) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
PubChem CID141091394
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
SMILESCOC[C@@H]1CCCN1C(=O)c1cc(C)cc(C(=O)O)c1.Cl
InChIInChI=1S/C15H19NO4.ClH/c1-10-6-11(8-12(7-10)15(18)19)14(17)16-5-3-4-13(16)9-20-2;/h6-8,13H,3-5,9H2,1-2H3,(H,18,19);1H/t13-;/m0./s1
InChIKeyYRJDCLDCIPFXDX-ZOWNYOTGSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
3-[(2S)-2-ethylpyrrolidine-1-carbonyl]-5-methylbenzamide
CID 142673349
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
3-ethoxy-5-[(2R)-2-(ethoxymethyl)pyrrolidine-1-carbonyl]benzoic acid
CID 58737848
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
CID 167888085
[2-(3-bromopropyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 80675864
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168
3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-5-methylbenzamide
CID 90757369
[4-(3-hydroxy-3-methylbutyl)phenyl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 56912025

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride (CID 141091394) is 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride is COC[C@@H]1CCCN1C(=O)c1cc(C)cc(C(=O)O)c1.Cl.
What is the InChIKey of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride?
The InChIKey is YRJDCLDCIPFXDX-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19NO4.ClH/c1-10-6-11(8-12(7-10)15(18)19)14(17)16-5-3-4-13(16)9-20-2;/h6-8,13H,3-5,9H2,1-2H3,(H,18,19);1H/t13-;/m0./s1.
What are the key properties of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride?
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride has a molecular weight of 313.78 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 141091394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).