[(2-benzylcyclopenten-1-yl)amino] butanoate

C16H21NO2 — CID 57207233

IUPAC[(2-benzylcyclopenten-1-yl)amino] butanoate
SMILESCCCC(=O)ONC1=C(Cc2ccccc2)CCC1
InChIInChI=1S/C16H21NO2/c1-2-7-16(18)19-17-15-11-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9,17H,2,6-7,10-12H2,1H3
InChIKeyWFNYMOMBSSTQMX-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.52
Rot. Bonds6

About [(2-benzylcyclopenten-1-yl)amino] butanoate

[(2-benzylcyclopenten-1-yl)amino] butanoate (PubChem CID 57207233) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(2-benzylcyclopenten-1-yl)amino] butanoate.

Molecular Properties

Compound Name[(2-benzylcyclopenten-1-yl)amino] butanoate
PubChem CID57207233
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(2-benzylcyclopenten-1-yl)amino] butanoate
SMILESCCCC(=O)ONC1=C(Cc2ccccc2)CCC1
InChIInChI=1S/C16H21NO2/c1-2-7-16(18)19-17-15-11-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9,17H,2,6-7,10-12H2,1H3
InChIKeyWFNYMOMBSSTQMX-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-Phenylpropanoylamino) 2,2-dimethylpropanoate
CID 146168466
(2-Benzylbut-3-enoylamino) acetate
CID 134896221
(5-Phenylpentanoylamino) 2,2-dimethylpropanoate
CID 146168467
(3-Phenylpropanoylamino) acetate
CID 12405501
methyl (1R)-4-benzyl-3-(methoxyamino)cyclohex-3-ene-1-carboxylate
CID 57159530
[(1-Cyclohexylidene-2-phenylethyl)amino] acetate
CID 57203425
(4-Phenylbutylamino) acetate;hydrochloride
CID 87878982
(2-Phenylethylamino) pentanoate
CID 88240737
[[(2R)-2-methyl-3-phenylpropanoyl]amino] 3,3-dimethylbutanoate
CID 88313289
[(2-Methyl-3-phenylpropanoyl)amino] 3,3-dimethylbutanoate
CID 88313290
(3Z,5E)-3-ethenyl-N-hydroxy-6-methyl-10-phenyldeca-3,5-dienamide
CID 88936724
(Z,7Z)-7-ethylidene-N-hydroxy-4-methylidene-10-phenyldec-5-enamide
CID 88936729

Frequently Asked Questions

What is the IUPAC name of [(2-benzylcyclopenten-1-yl)amino] butanoate?
The IUPAC name of [(2-benzylcyclopenten-1-yl)amino] butanoate (CID 57207233) is [(2-benzylcyclopenten-1-yl)amino] butanoate.
What is the SMILES notation for [(2-benzylcyclopenten-1-yl)amino] butanoate?
The canonical SMILES for [(2-benzylcyclopenten-1-yl)amino] butanoate is CCCC(=O)ONC1=C(Cc2ccccc2)CCC1.
What is the InChIKey of [(2-benzylcyclopenten-1-yl)amino] butanoate?
The InChIKey is WFNYMOMBSSTQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-2-7-16(18)19-17-15-11-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9,17H,2,6-7,10-12H2,1H3.
What are the key properties of [(2-benzylcyclopenten-1-yl)amino] butanoate?
[(2-benzylcyclopenten-1-yl)amino] butanoate has a molecular weight of 259.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-benzylcyclopenten-1-yl)amino] butanoate is sourced from PubChem (CID 57207233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).