tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate

C27H34N4O3 — CID 67987378

IUPACtert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cn(CCc3ccccc3)nn2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)34-26(32)30-16-15-23(25(19-30)33-20-22-12-8-5-9-13-22)24-18-31(29-28-24)17-14-21-10-6-4-7-11-21/h4-13,18,23,25H,14-17,19-20H2,1-3H3/t23-,25+/m0/s1
InChIKeyPQGOEOGOTSQJAE-UKILVPOCSA-N
MW462.59 g/mol
LogP4.83
Rot. Bonds7

About tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate

tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate (PubChem CID 67987378) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate
PubChem CID67987378
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Nametert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2cn(CCc3ccccc3)nn2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C27H34N4O3/c1-27(2,3)34-26(32)30-16-15-23(25(19-30)33-20-22-12-8-5-9-13-22)24-18-31(29-28-24)17-14-21-10-6-4-7-11-21/h4-13,18,23,25H,14-17,19-20H2,1-3H3/t23-,25+/m0/s1
InChIKeyPQGOEOGOTSQJAE-UKILVPOCSA-N
XLogP4.83
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
CID 44485751
6-(2-methylallyl)-6-phenyl-3-(2-(1-phenyl-1H-1,2,3-triazol-4-yl)propan-2-yl)-1,3-oxazinan-2-one
CID 50905737
6-(2,2-Dimethylpropyl)-6-phenyl-3-[2-(1-phenyltriazol-4-yl)propan-2-yl]-1,3-oxazinan-2-one
CID 68169286
4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]-1-[[(2S,6S)-6-[4-(6-phenylmethoxyhexoxy)butyl]oxan-2-yl]methyl]triazole
CID 137648065
benzyl N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
CID 44484518
N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester
CID 44485063
(5Z)-3,4-bis(phenylmethoxy)-1-propyl-5-[2-(4-propyltriazol-1-yl)ethylidene]pyrrol-2-one
CID 90682976
1-[[(2S,6S)-4-ethoxy-6-(4-phenylmethoxybutyl)oxan-2-yl]methyl]-4-[(2S,6S)-6-(4-phenylmethoxybutyl)oxan-2-yl]triazole
CID 171353173
N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester
CID 44485750
benzyl N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamate
CID 44487413
tert-Butyl trans-3-hydroxy-4-(1-phenethyl-1H-1,2,3-triazol-4-yl)piperidine-1-carboxylate
CID 67967120
(+/-)-t-Butyl trans-3-benzyloxy-4-[1-(4-methoxyphenethyl)-1h-1,2,3-triazol-4-yl]piperidine-1-carboxylate
CID 67987380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate (CID 67987378) is tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](c2cn(CCc3ccccc3)nn2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
The InChIKey is PQGOEOGOTSQJAE-UKILVPOCSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-27(2,3)34-26(32)30-16-15-23(25(19-30)33-20-22-12-8-5-9-13-22)24-18-31(29-28-24)17-14-21-10-6-4-7-11-21/h4-13,18,23,25H,14-17,19-20H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate?
tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-4-[1-(2-phenylethyl)triazol-4-yl]-3-phenylmethoxypiperidine-1-carboxylate is sourced from PubChem (CID 67987378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).