tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate

C23H29NO2 — CID 71501992

IUPACtert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H29NO2/c1-23(2,3)26-22(25)20-15-10-16-24(17-18-11-6-4-7-12-18)21(20)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3/t20-,21-/m1/s1
InChIKeyHCXNXXXBEMKWOK-NHCUHLMSSA-N
MW351.49 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate

tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate (PubChem CID 71501992) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
PubChem CID71501992
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Nametert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C23H29NO2/c1-23(2,3)26-22(25)20-15-10-16-24(17-18-11-6-4-7-12-18)21(20)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3/t20-,21-/m1/s1
InChIKeyHCXNXXXBEMKWOK-NHCUHLMSSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,3R)-2-(aminomethyl)-1-benzylpyrrolidine-3-carboxylate
CID 124925235
tert-butyl N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22856184
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl N-[(2S)-1-benzylpyrrolidin-2-yl]carbamate
CID 10754954
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
1-(1-benzylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 70799307
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504
tert-butyl (3R)-3-(1-benzylpyrrolidin-2-yl)-3-methoxypropanoate
CID 69487923
methyl (2R,3S)-1-methyl-2-phenylpiperidine-3-carboxylate
CID 150173428
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate (CID 71501992) is tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate?
The InChIKey is HCXNXXXBEMKWOK-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H29NO2/c1-23(2,3)26-22(25)20-15-10-16-24(17-18-11-6-4-7-12-18)21(20)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate?
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate has a molecular weight of 351.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate is sourced from PubChem (CID 71501992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).