3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

C14H17FN2O4 — CID 64597823

IUPAC3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESCOCC1CCN(C(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C14H17FN2O4/c1-21-8-9-4-5-17(7-9)14(20)16-12-3-2-10(13(18)19)6-11(12)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyPHFCRDBSZYYHNF-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.02
Rot. Bonds4

About 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid

3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 64597823) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
PubChem CID64597823
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
SMILESCOCC1CCN(C(=O)Nc2ccc(C(=O)O)cc2F)C1
InChIInChI=1S/C14H17FN2O4/c1-21-8-9-4-5-17(7-9)14(20)16-12-3-2-10(13(18)19)6-11(12)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyPHFCRDBSZYYHNF-UHFFFAOYSA-N
XLogP2.02
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.02
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
(3S)-N-(2,4-dimethoxyphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 125130524
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597013
4-[(4-ethylpiperazine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190369
3-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]benzoic acid
CID 63980183
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
[3,5-difluoro-4-(methylamino)phenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64583162
4-(2-aminoethyl)-N-(2,4-difluorophenyl)piperidine-1-carboxamide
CID 56773384
N-(3-acetylphenyl)-3-(methoxymethyl)pyrrolidine-1-carboxamide
CID 64599067
4-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190287
4-bromo-3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 107814374

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid (CID 64597823) is 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is COCC1CCN(C(=O)Nc2ccc(C(=O)O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
The InChIKey is PHFCRDBSZYYHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-21-8-9-4-5-17(7-9)14(20)16-12-3-2-10(13(18)19)6-11(12)15/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid?
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 64597823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).