2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid

C12H13FN2O3 — CID 113312903

IUPAC2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
SMILESNCC1(C(=O)Nc2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C12H13FN2O3/c13-7-1-2-9(8(5-7)10(16)17)15-11(18)12(6-14)3-4-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17)
InChIKeyRIFBRROQFUSVJW-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.20
Rot. Bonds4

About 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid

2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid (PubChem CID 113312903) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
PubChem CID113312903
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
SMILESNCC1(C(=O)Nc2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C12H13FN2O3/c13-7-1-2-9(8(5-7)10(16)17)15-11(18)12(6-14)3-4-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17)
InChIKeyRIFBRROQFUSVJW-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoate
CID 115452631
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
1-(aminomethyl)-N-(2,4-difluorophenyl)cyclobutane-1-carboxamide
CID 80586877
1-(aminomethyl)-N-(2-cyano-4-fluorophenyl)cyclopropane-1-carboxamide
CID 82016106
5-fluoro-2-[(1-methylcyclohexanecarbonyl)amino]benzoic acid
CID 106826165
2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-5-chlorobenzoic acid
CID 115439336
1-(aminomethyl)-N-(2-chloro-4-fluorophenyl)cyclohexane-1-carboxamide
CID 115437214
1-(aminomethyl)-N-(4-chloro-2-fluorophenyl)cyclopropane-1-carboxamide
CID 115452488
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
CID 115448247
1-(aminomethyl)-N-(5-fluoro-2-methylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119674013
1-(aminomethyl)-N-(2-bromo-5-fluorophenyl)cycloheptane-1-carboxamide
CID 107625627
2-[[2-(1-aminocyclopentyl)acetyl]amino]-5-fluorobenzoic acid
CID 64677158

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid (CID 113312903) is 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid is NCC1(C(=O)Nc2ccc(F)cc2C(=O)O)CC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid?
The InChIKey is RIFBRROQFUSVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-7-1-2-9(8(5-7)10(16)17)15-11(18)12(6-14)3-4-12/h1-2,5H,3-4,6,14H2,(H,15,18)(H,16,17).
What are the key properties of 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid?
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid has a molecular weight of 252.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 113312903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).