1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

C12H13FN2O3 — CID 107794783

IUPAC1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESNc1ccc(C(=O)NCC2(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C12H13FN2O3/c13-9-5-7(14)1-2-8(9)10(16)15-6-12(3-4-12)11(17)18/h1-2,5H,3-4,6,14H2,(H,15,16)(H,17,18)
InChIKeyUWHGREUHVPFLNN-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.00
Rot. Bonds4

About 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid

1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 107794783) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID107794783
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
SMILESNc1ccc(C(=O)NCC2(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C12H13FN2O3/c13-9-5-7(14)1-2-8(9)10(16)15-6-12(3-4-12)11(17)18/h1-2,5H,3-4,6,14H2,(H,15,16)(H,17,18)
InChIKeyUWHGREUHVPFLNN-UHFFFAOYSA-N
XLogP1.00
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[[(2-fluoro-4-hydroxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107675104
4-amino-2-fluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzamide
CID 115357733
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
1-[[(5-amino-2-bromobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445974
4-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-2-fluorobenzamide
CID 83107917
4-amino-2-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65117447
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
1-[[(2-bromo-4-fluorobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362165
2-[[2-[(4-amino-2-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 103870021
1-[[(2-hydroxy-4-methylbenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113311867
4-amino-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65104066
1-[[(4-chloro-3-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 107998056

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid (CID 107794783) is 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is Nc1ccc(C(=O)NCC2(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UWHGREUHVPFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-9-5-7(14)1-2-8(9)10(16)15-6-12(3-4-12)11(17)18/h1-2,5H,3-4,6,14H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid?
1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 252.24 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-amino-2-fluorobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 107794783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).