(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate

C17H23NO3 — CID 22153414

IUPAC(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate
SMILESCC(C(=O)COC(=O)c1ccccc1N)C1CCCCC1
InChIInChI=1S/C17H23NO3/c1-12(13-7-3-2-4-8-13)16(19)11-21-17(20)14-9-5-6-10-15(14)18/h5-6,9-10,12-13H,2-4,7-8,11,18H2,1H3
InChIKeyXSJKCZXCOUQQSP-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.21
Rot. Bonds5

About (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate

(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate (PubChem CID 22153414) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate.

Molecular Properties

Compound Name(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate
PubChem CID22153414
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate
SMILESCC(C(=O)COC(=O)c1ccccc1N)C1CCCCC1
InChIInChI=1S/C17H23NO3/c1-12(13-7-3-2-4-8-13)16(19)11-21-17(20)14-9-5-6-10-15(14)18/h5-6,9-10,12-13H,2-4,7-8,11,18H2,1H3
InChIKeyXSJKCZXCOUQQSP-UHFFFAOYSA-N
XLogP3.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-oxohexyl) 2-aminobenzoate
CID 135303937
cyclohexyl 2-aminobenzoate
CID 24510
2-amino-N-(2-cyclohexyl-2-hydroxyethyl)benzamide
CID 119944694
cyclopentyl 2-aminobenzoate;hydrochloride
CID 138987389
[(2S)-2-amino-3-methylbutyl] 2-aminobenzoate
CID 10977037
2-(4-methylcyclohex-3-en-1-yl)propyl 2-aminobenzoate
CID 70303347
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
4-methylpentan-2-yl 2-aminobenzoate
CID 61278616
2-amino-N-(cyclohexylmethyl)benzamide
CID 43215482
2-cycloheptyl-1-phenylpropan-1-one
CID 104844954
2,2-difluoroethyl 2-aminobenzoate
CID 61321077
methylsulfanylmethyl 2-aminobenzoate
CID 67665029

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate?
The IUPAC name of (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate (CID 22153414) is (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate.
What is the SMILES notation for (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate?
The canonical SMILES for (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate is CC(C(=O)COC(=O)c1ccccc1N)C1CCCCC1.
What is the InChIKey of (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate?
The InChIKey is XSJKCZXCOUQQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12(13-7-3-2-4-8-13)16(19)11-21-17(20)14-9-5-6-10-15(14)18/h5-6,9-10,12-13H,2-4,7-8,11,18H2,1H3.
What are the key properties of (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate?
(3-cyclohexyl-2-oxobutyl) 2-aminobenzoate has a molecular weight of 289.37 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-2-oxobutyl) 2-aminobenzoate is sourced from PubChem (CID 22153414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).