1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid

C13H16N2O3 — CID 81167287

IUPAC1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESNC(=O)c1cccc(CNC2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H16N2O3/c14-11(16)10-4-1-3-9(7-10)8-15-13(12(17)18)5-2-6-13/h1,3-4,7,15H,2,5-6,8H2,(H2,14,16)(H,17,18)
InChIKeyKLIRHIXHPCYAQH-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.88
Rot. Bonds5

About 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid

1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid (PubChem CID 81167287) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid
PubChem CID81167287
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid
SMILESNC(=O)c1cccc(CNC2(C(=O)O)CCC2)c1
InChIInChI=1S/C13H16N2O3/c14-11(16)10-4-1-3-9(7-10)8-15-13(12(17)18)5-2-6-13/h1,3-4,7,15H,2,5-6,8H2,(H2,14,16)(H,17,18)
InChIKeyKLIRHIXHPCYAQH-UHFFFAOYSA-N
XLogP0.88
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167827
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CID 67025452
3-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]benzamide
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1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
1-[[3-(methoxymethyl)phenyl]methylamino]cyclopentane-1-carboxylic acid
CID 136541376
1-[(3-cyanophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114994248
3-[[[2-(hydroxymethyl)-1,3-dihydroinden-2-yl]amino]methyl]benzamide
CID 166200250
3-[[(1-propan-2-ylcyclopropyl)methylamino]methyl]benzamide
CID 103743332
3-[[(1-methylcyclobutyl)amino]methyl]benzoic acid
CID 103264825
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
3-[(carbamoylamino)methyl]benzamide
CID 166184789

Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid (CID 81167287) is 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid is NC(=O)c1cccc(CNC2(C(=O)O)CCC2)c1.
What is the InChIKey of 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is KLIRHIXHPCYAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-11(16)10-4-1-3-9(7-10)8-15-13(12(17)18)5-2-6-13/h1,3-4,7,15H,2,5-6,8H2,(H2,14,16)(H,17,18).
What are the key properties of 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid?
1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).