[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

C24H28N2O4 — CID 7836618

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H28N2O4/c1-16-9-10-20(15-17(16)2)22(27)18(3)30-23(28)19-11-13-26(14-12-19)24(29)25-21-7-5-4-6-8-21/h4-10,15,18-19H,11-14H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyPZUPRFLECCLBQK-GOSISDBHSA-N
MW408.50 g/mol
LogP4.36
Rot. Bonds5

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (PubChem CID 7836618) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
PubChem CID7836618
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
SMILESCc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1C
InChIInChI=1S/C24H28N2O4/c1-16-9-10-20(15-17(16)2)22(27)18(3)30-23(28)19-11-13-26(14-12-19)24(29)25-21-7-5-4-6-8-21/h4-10,15,18-19H,11-14H2,1-3H3,(H,25,29)/t18-/m1/s1
InChIKeyPZUPRFLECCLBQK-GOSISDBHSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836674
[(2R)-1-[4-(methanesulfonamido)phenyl]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 39907801
(1-anilino-1-oxopropan-2-yl) 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320775
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836630
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836659
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 42902325
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836505
[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899067
[2-(3,4-dimethylanilino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7899072
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836607
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 8888135
[(2R)-1-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 41080814

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate (CID 7836618) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is Cc1ccc(C(=O)[C@@H](C)OC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)cc1C.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
The InChIKey is PZUPRFLECCLBQK-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16-9-10-20(15-17(16)2)22(27)18(3)30-23(28)19-11-13-26(14-12-19)24(29)25-21-7-5-4-6-8-21/h4-10,15,18-19H,11-14H2,1-3H3,(H,25,29)/t18-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-(phenylcarbamoyl)piperidine-4-carboxylate is sourced from PubChem (CID 7836618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).