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

C14H18N2O4 — CID 64597013

IUPAC2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESCOCC1CCN(C(=O)Nc2ccccc2C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-20-9-10-6-7-16(8-10)14(19)15-12-5-3-2-4-11(12)13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNJOKFZFUFQNQGM-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.88
Rot. Bonds4

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

2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 64597013) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
PubChem CID64597013
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESCOCC1CCN(C(=O)Nc2ccccc2C(=O)O)C1
InChIInChI=1S/C14H18N2O4/c1-20-9-10-6-7-16(8-10)14(19)15-12-5-3-2-4-11(12)13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyNJOKFZFUFQNQGM-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64599438
2-fluoro-6-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597623
[3-(methoxymethyl)pyrrolidin-1-yl]-[2-(propan-2-ylamino)phenyl]methanone
CID 64599208
(3S)-N-(2-benzylphenyl)-3-(methoxymethyl)piperidine-1-carboxamide
CID 96541051
2-[(3,4-dihydroxypyrrolidine-1-carbonyl)amino]benzoic acid
CID 106670631
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823
(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
methyl 2-[(3R)-1-(naphthalen-1-ylcarbamoyl)pyrrolidin-3-yl]acetate
CID 97284758
2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-5-methoxybenzoic acid
CID 115965839
phenyl 3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 64591522
N-(3-acetylphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 64599067
2-[(2-ethylmorpholine-4-carbonyl)amino]benzoic acid
CID 61203216

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (CID 64597013) is 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is COCC1CCN(C(=O)Nc2ccccc2C(=O)O)C1.
What is the InChIKey of 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The InChIKey is NJOKFZFUFQNQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-20-9-10-6-7-16(8-10)14(19)15-12-5-3-2-4-11(12)13(17)18/h2-5,10H,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 278.31 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 64597013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).