ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate

C21H29N3O4 — CID 42380861

IUPACethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-2-28-21(27)23-14-12-22(13-15-23)20(26)18-8-9-19(25)24(16-18)11-10-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3/t18-/m0/s1
InChIKeyAPQUGCKROGXRRI-SFHVURJKSA-N
MW387.48 g/mol
LogP1.77
Rot. Bonds5

About ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 42380861) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID42380861
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nameethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1
InChIInChI=1S/C21H29N3O4/c1-2-28-21(27)23-14-12-22(13-15-23)20(26)18-8-9-19(25)24(16-18)11-10-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3/t18-/m0/s1
InChIKeyAPQUGCKROGXRRI-SFHVURJKSA-N
XLogP1.77
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-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

4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]-1,4-diazepane-1-carbaldehyde
CID 25295339
ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
CID 42394382
(5S)-1-(2-phenylethyl)-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]piperidin-2-one
CID 25295167
(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871
N-(4-methylphenyl)-2-[4-[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide
CID 40987622
methyl 1-[(3R)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperidine-4-carboxylate
CID 42343426
1-[2-(3-fluorophenyl)ethyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 24790741
(5S)-1-[2-(3-fluorophenyl)ethyl]-5-[4-(2-methoxyethyl)piperazine-1-carbonyl]piperidin-2-one
CID 26332109
4-(4-benzylpiperidine-1-carbonyl)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-2-one
CID 15996954
1-[1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1,4-diazepan-5-one
CID 72899093
ethyl 4-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 7374839

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 42380861) is ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N(CCc3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is APQUGCKROGXRRI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-28-21(27)23-14-12-22(13-15-23)20(26)18-8-9-19(25)24(16-18)11-10-17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3/t18-/m0/s1.
What are the key properties of ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-6-oxo-1-(2-phenylethyl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 42380861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).