benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate

C28H32N2O3 — CID 27281865

IUPACbenzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate
SMILESC[C@H]([C@H](O)c1ccccc1)N1CCC(N(C(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O3/c1-22(27(31)24-13-7-3-8-14-24)29-19-17-26(18-20-29)30(25-15-9-4-10-16-25)28(32)33-21-23-11-5-2-6-12-23/h2-16,22,26-27,31H,17-21H2,1H3/t22-,27+/m1/s1
InChIKeyLFQIYONICSBQHG-AMGIVPHBSA-N
MW444.58 g/mol
LogP5.42
Rot. Bonds7

About benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate

benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate (PubChem CID 27281865) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate
PubChem CID27281865
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Namebenzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate
SMILESC[C@H]([C@H](O)c1ccccc1)N1CCC(N(C(=O)OCc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N2O3/c1-22(27(31)24-13-7-3-8-14-24)29-19-17-26(18-20-29)30(25-15-9-4-10-16-25)28(32)33-21-23-11-5-2-6-12-23/h2-16,22,26-27,31H,17-21H2,1H3/t22-,27+/m1/s1
InChIKeyLFQIYONICSBQHG-AMGIVPHBSA-N
XLogP5.42
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[1-(1-hydroxy-1-phenylpropan-2-yl)piperidin-4-yl]-N-phenylcarbamate
CID 53487169
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991
4-[(2S)-2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol
CID 138753340
benzyl N-benzyl-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]carbamate
CID 10883306
2-[3-(methoxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-ol
CID 64599486
2-[(3S)-3-[phenylmethoxycarbonyl(propan-2-yl)amino]piperidin-1-yl]acetic acid
CID 66566908
2-[2-[[phenylmethoxycarbonyl(propan-2-yl)amino]methyl]piperidin-1-yl]acetic acid
CID 66566911
(1R,2R)-1-phenyl-2-pyrrolidin-1-ylpropan-1-ol
CID 11830572
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
benzyl N-[[(3S)-1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 96553985
(1R,2S)-2-(4-benzylpiperidin-1-yl)-1-(4-bromophenyl)propan-1-ol
CID 45258690
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate?
The IUPAC name of benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate (CID 27281865) is benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate.
What is the SMILES notation for benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate?
The canonical SMILES for benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate is C[C@H]([C@H](O)c1ccccc1)N1CCC(N(C(=O)OCc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate?
The InChIKey is LFQIYONICSBQHG-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-22(27(31)24-13-7-3-8-14-24)29-19-17-26(18-20-29)30(25-15-9-4-10-16-25)28(32)33-21-23-11-5-2-6-12-23/h2-16,22,26-27,31H,17-21H2,1H3/t22-,27+/m1/s1.
What are the key properties of benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate?
benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate has a molecular weight of 444.58 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]piperidin-4-yl]-N-phenylcarbamate is sourced from PubChem (CID 27281865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).