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

C15H19NO4 — CID 167888085

IUPAC3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
SMILESCOCC1CCCN1C(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C15H19NO4/c1-10-12(6-3-7-13(10)15(18)19)14(17)16-8-4-5-11(16)9-20-2/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,18,19)
InChIKeyFZINNYPVZNICJH-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.94
Rot. Bonds4

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

3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid (PubChem CID 167888085) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
PubChem CID167888085
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid
SMILESCOCC1CCCN1C(=O)c1cccc(C(=O)O)c1C
InChIInChI=1S/C15H19NO4/c1-10-12(6-3-7-13(10)15(18)19)14(17)16-8-4-5-11(16)9-20-2/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,18,19)
InChIKeyFZINNYPVZNICJH-UHFFFAOYSA-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

5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(3-amino-2-methylphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107209984
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
[(2S)-2-(methoxymethoxymethyl)pyrrolidin-1-yl]-(2-phenylphenyl)methanone
CID 14068808
2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 129496688
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid;hydrochloride
CID 141091394
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
methoxycyclopentane;2-methylbenzene-1,3-dicarboxylic acid
CID 174894159
(3-hydroxy-2-methylphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 82828961
[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
CID 119633627

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
The IUPAC name of 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid (CID 167888085) is 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid.
What is the SMILES notation for 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
The canonical SMILES for 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid is COCC1CCCN1C(=O)c1cccc(C(=O)O)c1C.
What is the InChIKey of 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
The InChIKey is FZINNYPVZNICJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10-12(6-3-7-13(10)15(18)19)14(17)16-8-4-5-11(16)9-20-2/h3,6-7,11H,4-5,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid?
3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-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-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-2-methylbenzoic acid is sourced from PubChem (CID 167888085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).