tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate

C29H42N2O2 — CID 141276838

IUPACtert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
SMILESCN(C[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H42N2O2/c1-29(2,3)33-28(32)30(4)23-27(20-24-14-8-5-9-15-24)31(21-25-16-10-6-11-17-25)22-26-18-12-7-13-19-26/h6-7,10-13,16-19,24,27H,5,8-9,14-15,20-23H2,1-4H3/t27-/m0/s1
InChIKeyWWHQUFGYHLHHPK-MHZLTWQESA-N
MW450.67 g/mol
LogP6.89
Rot. Bonds9

About tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate

tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate (PubChem CID 141276838) has the molecular formula C29H42N2O2 and a molecular weight of 450.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
PubChem CID141276838
Molecular FormulaC29H42N2O2
Molecular Weight450.67 g/mol
Exact Mass450.32
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
SMILESCN(C[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C29H42N2O2/c1-29(2,3)33-28(32)30(4)23-27(20-24-14-8-5-9-15-24)31(21-25-16-10-6-11-17-25)22-26-18-12-7-13-19-26/h6-7,10-13,16-19,24,27H,5,8-9,14-15,20-23H2,1-4H3/t27-/m0/s1
InChIKeyWWHQUFGYHLHHPK-MHZLTWQESA-N
XLogP6.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.67
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-1-cyclohexyl-2-(dibenzylamino)-6-methylheptan-3-one
CID 10894772
tert-butyl-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-3-[methyl(phenylmethoxycarbonyl)amino]propan-2-yl]carbamic acid
CID 67195011
tert-butyl N-[(2R,3S)-2-amino-3-cyclohexyl-3-hydroxypropyl]-N-methylcarbamate
CID 59201362
[1-cyclohexyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] (4-nitrophenyl) carbonate
CID 59411479
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl N-(1-cyclobutyl-3-hydroxypropan-2-yl)-N-methylcarbamate
CID 116861117
tert-butyl N-(2-amino-2-phenylethyl)-N-methylcarbamate
CID 67066123

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate (CID 141276838) is tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate is CN(C[C@H](CC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate?
The InChIKey is WWHQUFGYHLHHPK-MHZLTWQESA-N. The full InChI is InChI=1S/C29H42N2O2/c1-29(2,3)33-28(32)30(4)23-27(20-24-14-8-5-9-15-24)31(21-25-16-10-6-11-17-25)22-26-18-12-7-13-19-26/h6-7,10-13,16-19,24,27H,5,8-9,14-15,20-23H2,1-4H3/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate?
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate has a molecular weight of 450.67 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 141276838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).