tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C27H35NO2 — CID 102576113

IUPACtert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1CCC[C@H](C(=O)OC(C)(C)C)[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C27H35NO2/c1-21(23-16-9-6-10-17-23)28-20-12-18-24(26(29)30-27(2,3)4)25(28)19-11-15-22-13-7-5-8-14-22/h5-11,13-17,21,24-25H,12,18-20H2,1-4H3/b15-11+/t21-,24+,25-/m1/s1
InChIKeyPXYHDHDFYOXHBC-NJPHEBTMSA-N
MW405.58 g/mol
LogP6.27
Rot. Bonds6

About tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 102576113) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
PubChem CID102576113
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Nametert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESC[C@H](c1ccccc1)N1CCC[C@H](C(=O)OC(C)(C)C)[C@H]1C/C=C/c1ccccc1
InChIInChI=1S/C27H35NO2/c1-21(23-16-9-6-10-17-23)28-20-12-18-24(26(29)30-27(2,3)4)25(28)19-11-15-22-13-7-5-8-14-22/h5-11,13-17,21,24-25H,12,18-20H2,1-4H3/b15-11+/t21-,24+,25-/m1/s1
InChIKeyPXYHDHDFYOXHBC-NJPHEBTMSA-N
XLogP6.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971
tert-butyl (3S)-1-(1-phenylethyl)piperidine-3-carboxylate;(3S)-1-(1-phenylethyl)piperidine-3-carboxylic acid
CID 162050309
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242
tert-butyl 4-[1-[(Z)-3-phenylprop-2-enoxy]ethyl]piperidine-1-carboxylate
CID 70052022
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
1-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 140759748
tert-butyl (2S,3R)-1-benzyl-2-phenylpiperidine-3-carboxylate
CID 71501992
[(2S)-1-(1-phenylethyl)pyrrolidin-2-yl]methanol
CID 66261742

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 102576113) is tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is C[C@H](c1ccccc1)N1CCC[C@H](C(=O)OC(C)(C)C)[C@H]1C/C=C/c1ccccc1.
What is the InChIKey of tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The InChIKey is PXYHDHDFYOXHBC-NJPHEBTMSA-N. The full InChI is InChI=1S/C27H35NO2/c1-21(23-16-9-6-10-17-23)28-20-12-18-24(26(29)30-27(2,3)4)25(28)19-11-15-22-13-7-5-8-14-22/h5-11,13-17,21,24-25H,12,18-20H2,1-4H3/b15-11+/t21-,24+,25-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 405.58 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-1-[(1R)-1-phenylethyl]-2-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 102576113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).