tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate

C24H31NO3 — CID 169114013

IUPACtert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H31NO3/c1-18-10-15-22(25(16-18)23(26)28-24(2,3)4)20-11-13-21(14-12-20)27-17-19-8-6-5-7-9-19/h5-9,11-14,18,22H,10,15-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyRPHCKGWNQHUFLH-PGRDOPGGSA-N
MW381.52 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate

tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate (PubChem CID 169114013) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
PubChem CID169114013
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
SMILESC[C@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H31NO3/c1-18-10-15-22(25(16-18)23(26)28-24(2,3)4)20-11-13-21(14-12-20)27-17-19-8-6-5-7-9-19/h5-9,11-14,18,22H,10,15-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyRPHCKGWNQHUFLH-PGRDOPGGSA-N
XLogP5.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-methyl-2-(4-phenylmethoxyphenyl)piperidin-1-yl]-2-oxoacetamide
CID 169115093
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2S)-2-[(4-phenylmethoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 68999596
tert-butyl (1S,4S)-5-(4-phenylmethoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166525680
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 2-[5-[4-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(4-phenylmethoxyphenyl)cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77407085
tert-butyl 3-(4-phenylmethoxybenzoyl)azetidine-1-carboxylate
CID 71014923
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
(5S)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 91514351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate (CID 169114013) is tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate is C[C@H]1CC[C@H](c2ccc(OCc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
The InChIKey is RPHCKGWNQHUFLH-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H31NO3/c1-18-10-15-22(25(16-18)23(26)28-24(2,3)4)20-11-13-21(14-12-20)27-17-19-8-6-5-7-9-19/h5-9,11-14,18,22H,10,15-17H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate?
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 169114013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).