[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C22H31N3O4 — CID 7836720

IUPAC[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H31N3O4/c1-2-19-10-6-7-13-25(19)20(26)16-29-21(27)17-11-14-24(15-12-17)22(28)23-18-8-4-3-5-9-18/h3-5,8-9,17,19H,2,6-7,10-16H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyMLSWHSLANIMCDQ-IBGZPJMESA-N
MW401.51 g/mol
LogP3.26
Rot. Bonds5

About [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 7836720) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID7836720
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCC[C@H]1CCCCN1C(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1
InChIInChI=1S/C22H31N3O4/c1-2-19-10-6-7-13-25(19)20(26)16-29-21(27)17-11-14-24(15-12-17)22(28)23-18-8-4-3-5-9-18/h3-5,8-9,17,19H,2,6-7,10-16H2,1H3,(H,23,28)/t19-/m0/s1
InChIKeyMLSWHSLANIMCDQ-IBGZPJMESA-N
XLogP3.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836796
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 27271014
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899062
[2-(4-ethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836753
[2-(diethylamino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836533
(3,3-dimethyl-2-oxobutyl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836704
cyclohexylmethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836687
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836509
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899072
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899074
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 7836720) is [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is CC[C@H]1CCCCN1C(=O)COC(=O)C1CCN(C(=O)Nc2ccccc2)CC1.
What is the InChIKey of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is MLSWHSLANIMCDQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N3O4/c1-2-19-10-6-7-13-25(19)20(26)16-29-21(27)17-11-14-24(15-12-17)22(28)23-18-8-4-3-5-9-18/h3-5,8-9,17,19H,2,6-7,10-16H2,1H3,(H,23,28)/t19-/m0/s1.
What are the key properties of [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 7836720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).