2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid

C13H16N2O3 — CID 115448247

IUPAC2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
SMILESNCC1(C(=O)Nc2ccccc2C(=O)O)CCC1
InChIInChI=1S/C13H16N2O3/c14-8-13(6-3-7-13)12(18)15-10-5-2-1-4-9(10)11(16)17/h1-2,4-5H,3,6-8,14H2,(H,15,18)(H,16,17)
InChIKeyDTUWENZZGRCDEO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.45
Rot. Bonds4

About 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid

2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid (PubChem CID 115448247) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
PubChem CID115448247
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid
SMILESNCC1(C(=O)Nc2ccccc2C(=O)O)CCC1
InChIInChI=1S/C13H16N2O3/c14-8-13(6-3-7-13)12(18)15-10-5-2-1-4-9(10)11(16)17/h1-2,4-5H,3,6-8,14H2,(H,15,18)(H,16,17)
InChIKeyDTUWENZZGRCDEO-UHFFFAOYSA-N
XLogP1.45
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]benzamide
CID 115434729
1-(aminomethyl)-N-(2-carbamoylphenyl)cycloheptane-1-carboxamide
CID 115443739
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-5-hydroxybenzoic acid
CID 115435207
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-4-bromobenzoic acid
CID 115435155
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-4-bromobenzoic acid
CID 115437697
1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812
4-(aminomethyl)-N-(2-carbamoylphenyl)oxane-4-carboxamide
CID 115438930
2-[[1-(aminomethyl)cyclopentanecarbonyl]amino]-3-fluorobenzoic acid
CID 115435469
methyl 3-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-methylbenzoate
CID 115447650
2-[[1-(aminomethyl)cyclohexanecarbonyl]amino]-3-fluorobenzoic acid
CID 115438100
2-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-5-fluorobenzoic acid
CID 113312903
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2-hydroxybenzoic acid
CID 115448230

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid (CID 115448247) is 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid is NCC1(C(=O)Nc2ccccc2C(=O)O)CCC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid?
The InChIKey is DTUWENZZGRCDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-8-13(6-3-7-13)12(18)15-10-5-2-1-4-9(10)11(16)17/h1-2,4-5H,3,6-8,14H2,(H,15,18)(H,16,17).
What are the key properties of 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid?
2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclobutanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 115448247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).