[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C25H30N2O4 — CID 7836463

IUPAC[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C25H30N2O4/c1-3-18(2)19-9-11-20(12-10-19)23(28)17-31-24(29)21-13-15-27(16-14-21)25(30)26-22-7-5-4-6-8-22/h4-12,18,21H,3,13-17H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyXTQUFBIWKUMXRP-GOSISDBHSA-N
MW422.53 g/mol
LogP4.87
Rot. Bonds7

About [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 7836463) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID7836463
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCC[C@@H](C)c1ccc(C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C25H30N2O4/c1-3-18(2)19-9-11-20(12-10-19)23(28)17-31-24(29)21-13-15-27(16-14-21)25(30)26-22-7-5-4-6-8-22/h4-12,18,21H,3,13-17H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyXTQUFBIWKUMXRP-GOSISDBHSA-N
XLogP4.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836509
[2-(4-acetamidophenyl)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426124
[2-(diethylamino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836533
(3,3-dimethyl-2-oxobutyl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836704
[2-(4-ethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836753
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 27271014
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836796
ethyl 1-[(4-phenylphenyl)carbamoyl]piperidine-4-carboxylate
CID 108867004
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836720
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836718
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426147

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 7836463) is [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is CC[C@@H](C)c1ccc(C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is XTQUFBIWKUMXRP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-3-18(2)19-9-11-20(12-10-19)23(28)17-31-24(29)21-13-15-27(16-14-21)25(30)26-22-7-5-4-6-8-22/h4-12,18,21H,3,13-17H2,1-2H3,(H,26,30)/t18-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 7836463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).