ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate

C21H23NO4 — CID 125490075

IUPACethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C21H23NO4/c1-2-25-21(24)19-12-7-13-22(20(19)23)15-16-8-6-11-18(14-16)26-17-9-4-3-5-10-17/h3-6,8-11,14,19H,2,7,12-13,15H2,1H3/t19-/m1/s1
InChIKeyLZMSEDDOEJHQKD-LJQANCHMSA-N
MW353.42 g/mol
LogP3.78
Rot. Bonds6

About ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate

ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 125490075) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID125490075
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nameethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1=O
InChIInChI=1S/C21H23NO4/c1-2-25-21(24)19-12-7-13-22(20(19)23)15-16-8-6-11-18(14-16)26-17-9-4-3-5-10-17/h3-6,8-11,14,19H,2,7,12-13,15H2,1H3/t19-/m1/s1
InChIKeyLZMSEDDOEJHQKD-LJQANCHMSA-N
XLogP3.78
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate 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

ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepane-3-carboxamide
CID 69011862
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 2838010
3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 91255942
S-[2-oxo-1-[(4-phenoxyphenyl)methyl]piperidin-3-yl] ethanethioate
CID 22292937
(2S,3R)-2-butyl-3-(cyclopropylmethyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69061117
(2S,3R)-2-butyl-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]butanediamide
CID 69062319
N-cyclopentyl-3-(2-methylpropyl)-N'-[2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 23400123
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
(3R)-N-hydroxy-3-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[(3-phenoxyphenyl)methyl]azepan-3-yl]-2-propylbutanediamide
CID 89317569
ethyl 1-(3-bromophenyl)-2-oxopiperidine-3-carboxylate
CID 167483271
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate (CID 125490075) is ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(Cc2cccc(Oc3ccccc3)c2)C1=O.
What is the InChIKey of ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is LZMSEDDOEJHQKD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-25-21(24)19-12-7-13-22(20(19)23)15-16-8-6-11-18(14-16)26-17-9-4-3-5-10-17/h3-6,8-11,14,19H,2,7,12-13,15H2,1H3/t19-/m1/s1.
What are the key properties of ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 125490075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).