tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate

C30H33NO3 — CID 67000991

IUPACtert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate
SMILESCc1ccc(C)c(-c2cccc([C@H]3CN(C(=O)OC(C)(C)C)C(=O)C[C@H]3c3ccccc3)c2)c1
InChIInChI=1S/C30H33NO3/c1-20-14-15-21(2)25(16-20)23-12-9-13-24(17-23)27-19-31(29(33)34-30(3,4)5)28(32)18-26(27)22-10-7-6-8-11-22/h6-17,26-27H,18-19H2,1-5H3/t26-,27+/m0/s1
InChIKeyDFVQJJNZUOGKPN-RRPNLBNLSA-N
MW455.60 g/mol
LogP7.01
Rot. Bonds3

About tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate

tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate (PubChem CID 67000991) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate
PubChem CID67000991
Molecular FormulaC30H33NO3
Molecular Weight455.60 g/mol
Exact Mass455.25
IUPAC Nametert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate
SMILESCc1ccc(C)c(-c2cccc([C@H]3CN(C(=O)OC(C)(C)C)C(=O)C[C@H]3c3ccccc3)c2)c1
InChIInChI=1S/C30H33NO3/c1-20-14-15-21(2)25(16-20)23-12-9-13-24(17-23)27-19-31(29(33)34-30(3,4)5)28(32)18-26(27)22-10-7-6-8-11-22/h6-17,26-27H,18-19H2,1-5H3/t26-,27+/m0/s1
InChIKeyDFVQJJNZUOGKPN-RRPNLBNLSA-N
XLogP7.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
CID 67000291
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (4S)-2-oxo-4-phenylimidazolidine-1-carboxylate
CID 155394671
tert-butyl 5-methyl-3-oxo-1H-isoindole-2-carboxylate
CID 163719423
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
tert-butyl 4-(4-aminophenyl)-2-oxopyrrolidine-1-carboxylate
CID 171624590
tert-butyl 4-(4-fluorophenyl)-2-oxopyrrolidine-1-carboxylate
CID 21350374
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate (CID 67000991) is tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate is Cc1ccc(C)c(-c2cccc([C@H]3CN(C(=O)OC(C)(C)C)C(=O)C[C@H]3c3ccccc3)c2)c1.
What is the InChIKey of tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate?
The InChIKey is DFVQJJNZUOGKPN-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H33NO3/c1-20-14-15-21(2)25(16-20)23-12-9-13-24(17-23)27-19-31(29(33)34-30(3,4)5)28(32)18-26(27)22-10-7-6-8-11-22/h6-17,26-27H,18-19H2,1-5H3/t26-,27+/m0/s1.
What are the key properties of tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate?
tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate has a molecular weight of 455.60 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67000991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).