tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate

C25H33NO3 — CID 19379336

IUPACtert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
SMILESCc1cc(C)cc(COC2CCCN(C(=O)OC(C)(C)C)C2c2ccccc2)c1
InChIInChI=1S/C25H33NO3/c1-18-14-19(2)16-20(15-18)17-28-22-12-9-13-26(24(27)29-25(3,4)5)23(22)21-10-7-6-8-11-21/h6-8,10-11,14-16,22-23H,9,12-13,17H2,1-5H3
InChIKeyXQNURYZGHCLXHF-UHFFFAOYSA-N
MW395.54 g/mol
LogP5.96
Rot. Bonds4

About tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate

tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate (PubChem CID 19379336) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
PubChem CID19379336
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Nametert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate
SMILESCc1cc(C)cc(COC2CCCN(C(=O)OC(C)(C)C)C2c2ccccc2)c1
InChIInChI=1S/C25H33NO3/c1-18-14-19(2)16-20(15-18)17-28-22-12-9-13-26(24(27)29-25(3,4)5)23(22)21-10-7-6-8-11-21/h6-8,10-11,14-16,22-23H,9,12-13,17H2,1-5H3
InChIKeyXQNURYZGHCLXHF-UHFFFAOYSA-N
XLogP5.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
CID 58739361
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216
1-[(2R,3S)-2-(4-methoxyphenyl)-3-phenylmethoxypiperidin-1-yl]ethanone
CID 102574971
1-O-tert-butyl 2-O-[(1S,2R)-2-phenylcyclohexyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 101061293
tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 67150720
tert-butyl (2R)-2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 36765757
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate (CID 19379336) is tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate is Cc1cc(C)cc(COC2CCCN(C(=O)OC(C)(C)C)C2c2ccccc2)c1.
What is the InChIKey of tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate?
The InChIKey is XQNURYZGHCLXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-18-14-19(2)16-20(15-18)17-28-22-12-9-13-26(24(27)29-25(3,4)5)23(22)21-10-7-6-8-11-21/h6-8,10-11,14-16,22-23H,9,12-13,17H2,1-5H3.
What are the key properties of tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate?
tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate has a molecular weight of 395.54 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,5-dimethylphenyl)methoxy]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 19379336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).