ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate

C16H21NO4 — CID 7172176

IUPACethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate
SMILESCCOC(=O)[C@H](c1ccc(O)cc1)N1CCCCCC1=O
InChIInChI=1S/C16H21NO4/c1-2-21-16(20)15(12-7-9-13(18)10-8-12)17-11-5-3-4-6-14(17)19/h7-10,15,18H,2-6,11H2,1H3/t15-/m0/s1
InChIKeyUVVCXYFCPBBDCQ-HNNXBMFYSA-N
MW291.35 g/mol
LogP2.40
Rot. Bonds4

About ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate

ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate (PubChem CID 7172176) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate
PubChem CID7172176
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nameethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate
SMILESCCOC(=O)[C@H](c1ccc(O)cc1)N1CCCCCC1=O
InChIInChI=1S/C16H21NO4/c1-2-21-16(20)15(12-7-9-13(18)10-8-12)17-11-5-3-4-6-14(17)19/h7-10,15,18H,2-6,11H2,1H3/t15-/m0/s1
InChIKeyUVVCXYFCPBBDCQ-HNNXBMFYSA-N
XLogP2.40
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate (CID 7172176) is ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate is CCOC(=O)[C@H](c1ccc(O)cc1)N1CCCCCC1=O.
What is the InChIKey of ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate?
The InChIKey is UVVCXYFCPBBDCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-21-16(20)15(12-7-9-13(18)10-8-12)17-11-5-3-4-6-14(17)19/h7-10,15,18H,2-6,11H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate?
ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate has a molecular weight of 291.35 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-hydroxyphenyl)-2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 7172176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).