2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid

C14H17FN2O3 — CID 115435469

IUPAC2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid
SMILESNCC1(C(=O)Nc2c(F)cccc2C(=O)O)CCCC1
InChIInChI=1S/C14H17FN2O3/c15-10-5-3-4-9(12(18)19)11(10)17-13(20)14(8-16)6-1-2-7-14/h3-5H,1-2,6-8,16H2,(H,17,20)(H,18,19)
InChIKeyRKXULNSOVDBIJY-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.98
Rot. Bonds4

About 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid (PubChem CID 115435469) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid
PubChem CID115435469
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid
SMILESNCC1(C(=O)Nc2c(F)cccc2C(=O)O)CCCC1
InChIInChI=1S/C14H17FN2O3/c15-10-5-3-4-9(12(18)19)11(10)17-13(20)14(8-16)6-1-2-7-14/h3-5H,1-2,6-8,16H2,(H,17,20)(H,18,19)
InChIKeyRKXULNSOVDBIJY-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid
CID 115438100
1-(aminomethyl)-N-(2,6-difluorophenyl)cyclobutane-1-carboxamide
CID 80587976
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
CID 115448247
2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-fluorobenzoic acid
CID 82767830
5-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-2-fluorobenzoic acid
CID 115434908
1-(aminomethyl)-N-(2,6-dibromophenyl)cyclobutane-1-carboxamide
CID 107599762
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
CID 113312903
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]benzamide
CID 115434729
4-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3,5-dichlorobenzoic acid
CID 82812564
1-(aminomethyl)-N-(2-carbamoylphenyl)cycloheptane-1-carboxamide
CID 115443739
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid (CID 115435469) is 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid is NCC1(C(=O)Nc2c(F)cccc2C(=O)O)CCCC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid?
The InChIKey is RKXULNSOVDBIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c15-10-5-3-4-9(12(18)19)11(10)17-13(20)14(8-16)6-1-2-7-14/h3-5H,1-2,6-8,16H2,(H,17,20)(H,18,19).
What are the key properties of 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid?
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 115435469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).