tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate

C35H42N2O3 — CID 70137423

IUPACtert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(C(C)(C)C#Cc2ccccc2)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C35H42N2O3/c1-34(2,3)40-33(38)37-23-13-18-30(32(37)27-16-11-8-12-17-27)36-25-28-24-29(19-20-31(28)39-6)35(4,5)22-21-26-14-9-7-10-15-26/h7-12,14-17,19-20,24,30,32,36H,13,18,23,25H2,1-6H3/t30-,32-/m0/s1
InChIKeyIBJAMRYPPDYSPM-CDZUIXILSA-N
MW538.73 g/mol
LogP7.25
Rot. Bonds6

About tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate (PubChem CID 70137423) has the molecular formula C35H42N2O3 and a molecular weight of 538.73 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
PubChem CID70137423
Molecular FormulaC35H42N2O3
Molecular Weight538.73 g/mol
Exact Mass538.32
IUPAC Nametert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
SMILESCOc1ccc(C(C)(C)C#Cc2ccccc2)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChIInChI=1S/C35H42N2O3/c1-34(2,3)40-33(38)37-23-13-18-30(32(37)27-16-11-8-12-17-27)36-25-28-24-29(19-20-31(28)39-6)35(4,5)22-21-26-14-9-7-10-15-26/h7-12,14-17,19-20,24,30,32,36H,13,18,23,25H2,1-6H3/t30-,32-/m0/s1
InChIKeyIBJAMRYPPDYSPM-CDZUIXILSA-N
XLogP7.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001735
tert-butyl (2S,3S)-3-[[5-(2-cyanopropan-2-yl)-2-propan-2-yloxyphenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 57255311
tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001040
tert-butyl 3-[[6-methoxy-1-methyl-1-(trifluoromethyl)-3,4-dihydroisochromen-7-yl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 21202088
methyl 4-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-4-methylpent-2-ynoate
CID 67660167
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (2S,3S)-3-[[5-[diazenyl-(2,2,2-trifluoroethanimidoyl)amino]-2-(fluoromethoxy)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 162548380
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
cyclohexyl-[3-[(5-cyclopentyl-2-methoxyphenyl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532428
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (3R)-3-[(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-2-ethoxycarbonyl-5-phenylpyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 140858250
(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate (CID 70137423) is tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate is COc1ccc(C(C)(C)C#Cc2ccccc2)cc1CN[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is IBJAMRYPPDYSPM-CDZUIXILSA-N. The full InChI is InChI=1S/C35H42N2O3/c1-34(2,3)40-33(38)37-23-13-18-30(32(37)27-16-11-8-12-17-27)36-25-28-24-29(19-20-31(28)39-6)35(4,5)22-21-26-14-9-7-10-15-26/h7-12,14-17,19-20,24,30,32,36H,13,18,23,25H2,1-6H3/t30-,32-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 538.73 g/mol, XLogP of 7.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 70137423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).