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

C15H19NO4 — CID 141091395

IUPAC3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
SMILESCOC[C@@H]1CCCN1C(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C15H19NO4/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)/t13-/m0/s1
InChIKeyZUEZXSWUSBCRRT-ZDUSSCGKSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds4

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

3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid (PubChem CID 141091395) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
PubChem CID141091395
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
SMILESCOC[C@@H]1CCCN1C(=O)c1cc(C)cc(C(=O)O)c1
InChIInChI=1S/C15H19NO4/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)/t13-/m0/s1
InChIKeyZUEZXSWUSBCRRT-ZDUSSCGKSA-N
XLogP1.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
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?
The IUPAC name of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid (CID 141091395) is 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid is COC[C@@H]1CCCN1C(=O)c1cc(C)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid?
The InChIKey is ZUEZXSWUSBCRRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO4/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)/t13-/m0/s1.
What are the key properties of 3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid?
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.94, 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 is sourced from PubChem (CID 141091395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).