2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid

C13H10FN3O5 — CID 23373469

IUPAC2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
SMILESO=C(O)Cn1cnc(NC(=O)c2c(F)cccc2C(=O)O)c1
InChIInChI=1S/C13H10FN3O5/c14-8-3-1-2-7(13(21)22)11(8)12(20)16-9-4-17(6-15-9)5-10(18)19/h1-4,6H,5H2,(H,16,20)(H,18,19)(H,21,22)
InChIKeyRNICTDULMPDOLV-UHFFFAOYSA-N
MW307.24 g/mol
LogP1.06
Rot. Bonds5

About 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid

2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid (PubChem CID 23373469) has the molecular formula C13H10FN3O5 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
PubChem CID23373469
Molecular FormulaC13H10FN3O5
Molecular Weight307.24 g/mol
Exact Mass307.06
IUPAC Name2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
SMILESO=C(O)Cn1cnc(NC(=O)c2c(F)cccc2C(=O)O)c1
InChIInChI=1S/C13H10FN3O5/c14-8-3-1-2-7(13(21)22)11(8)12(20)16-9-4-17(6-15-9)5-10(18)19/h1-4,6H,5H2,(H,16,20)(H,18,19)(H,21,22)
InChIKeyRNICTDULMPDOLV-UHFFFAOYSA-N
XLogP1.06
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]benzoic acid;hexane
CID 23373448
2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid
CID 23373443
2,6-difluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 86992589
1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497035
1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496870
2-[(2,6-dihydroxybenzoyl)amino]-3-fluorobenzoic acid
CID 107688173
2-chloro-6-fluoro-N-pyridin-2-ylbenzamide
CID 47142485
2-fluoro-6-hydroxy-N-[1-(3-methoxypropyl)pyrazol-3-yl]benzamide
CID 100616220
N-(5-anilino-2-pyridinyl)-2-chloro-6-fluorobenzamide
CID 113031217
N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
CID 4867026
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
1-[2-[(2,3-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496859

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid (CID 23373469) is 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid is O=C(O)Cn1cnc(NC(=O)c2c(F)cccc2C(=O)O)c1.
What is the InChIKey of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The InChIKey is RNICTDULMPDOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O5/c14-8-3-1-2-7(13(21)22)11(8)12(20)16-9-4-17(6-15-9)5-10(18)19/h1-4,6H,5H2,(H,16,20)(H,18,19)(H,21,22).
What are the key properties of 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid has a molecular weight of 307.24 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(carboxymethyl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 23373469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).