ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate

C16H21NO3 — CID 90608416

IUPACethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
SMILESCCOC(=O)C(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)15(18)17-11-7-6-10-14(12-17)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyRVRNIDAGOCBCEO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.35
Rot. Bonds2

About ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate

ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate (PubChem CID 90608416) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
PubChem CID90608416
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate
SMILESCCOC(=O)C(=O)N1CCCCC(c2ccccc2)C1
InChIInChI=1S/C16H21NO3/c1-2-20-16(19)15(18)17-11-7-6-10-14(12-17)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyRVRNIDAGOCBCEO-UHFFFAOYSA-N
XLogP2.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-1-(3-phenylazepan-1-yl)ethanone
CID 90608413
N-pentan-3-yl-3-phenylazepane-1-carboxamide
CID 121146230
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide
CID 175101977
(2-ethoxy-3-pyridinyl)-(3-phenylazepan-1-yl)methanone
CID 121146196
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
3-methyl-1-(3-phenylpiperidin-1-yl)butan-1-one
CID 141126685
ethyl 2-(3-phenylpyrrolidin-1-yl)propanoate
CID 62070395
ethyl 2-(5-methyl-2-phenylpiperidin-1-yl)-2-oxoacetate
CID 164994233
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate?
The IUPAC name of ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate (CID 90608416) is ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate.
What is the SMILES notation for ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate?
The canonical SMILES for ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate is CCOC(=O)C(=O)N1CCCCC(c2ccccc2)C1.
What is the InChIKey of ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate?
The InChIKey is RVRNIDAGOCBCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-16(19)15(18)17-11-7-6-10-14(12-17)13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate?
ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate has a molecular weight of 275.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-(3-phenylazepan-1-yl)acetate is sourced from PubChem (CID 90608416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).