(2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate

C18H25NO3 — CID 158713475

IUPAC(2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate
SMILESCC(C)(CC(=O)OCN1CCCCCC1=O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-18(2,15-9-5-3-6-10-15)13-17(21)22-14-19-12-8-4-7-11-16(19)20/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
InChIKeyUTPISSIXEZJGLW-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.26
Rot. Bonds5

About (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate

(2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate (PubChem CID 158713475) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate.

Molecular Properties

Compound Name(2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate
PubChem CID158713475
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name(2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate
SMILESCC(C)(CC(=O)OCN1CCCCCC1=O)c1ccccc1
InChIInChI=1S/C18H25NO3/c1-18(2,15-9-5-3-6-10-15)13-17(21)22-14-19-12-8-4-7-11-16(19)20/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3
InChIKeyUTPISSIXEZJGLW-UHFFFAOYSA-N
XLogP3.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate 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-oxoazepan-1-yl)methyl 6-aminohexanoate
CID 166671265
(2-oxopyrrolidin-1-yl)methyl octadecanoate
CID 175360179
ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125
(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
CID 55311890
2-(2-oxoazepan-1-yl)-N-phenylmethoxyacetamide
CID 47116839
N-(1-hydroxy-2-phenylpropan-2-yl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 105059045
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147373
1-[2-(2-methylphenyl)-2-oxoethyl]azocan-2-one
CID 62019552
phenyl 2-oxopiperidine-1-carboxylate
CID 10036365
1-[(4-phenylphenyl)methyl]azepan-2-one
CID 141141675

Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate?
The IUPAC name of (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate (CID 158713475) is (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate.
What is the SMILES notation for (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate?
The canonical SMILES for (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate is CC(C)(CC(=O)OCN1CCCCCC1=O)c1ccccc1.
What is the InChIKey of (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate?
The InChIKey is UTPISSIXEZJGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-18(2,15-9-5-3-6-10-15)13-17(21)22-14-19-12-8-4-7-11-16(19)20/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3.
What are the key properties of (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate?
(2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate has a molecular weight of 303.40 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-1-yl)methyl 3-methyl-3-phenylbutanoate is sourced from PubChem (CID 158713475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).