tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate

C21H40N2O2 — CID 59007490

IUPACtert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H40N2O2/c1-16(2)13-17-9-8-12-23(14-17)15-18-10-6-7-11-19(18)22-20(24)25-21(3,4)5/h16-19H,6-15H2,1-5H3,(H,22,24)/t17?,18-,19+/m0/s1
InChIKeyXNYSWCADSBZATA-JLMCIHFGSA-N
MW352.56 g/mol
LogP4.83
Rot. Bonds5

About tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate (PubChem CID 59007490) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
PubChem CID59007490
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Nametert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
SMILESCC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H40N2O2/c1-16(2)13-17-9-8-12-23(14-17)15-18-10-6-7-11-19(18)22-20(24)25-21(3,4)5/h16-19H,6-15H2,1-5H3,(H,22,24)/t17?,18-,19+/m0/s1
InChIKeyXNYSWCADSBZATA-JLMCIHFGSA-N
XLogP4.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2R)-2-[[(3R)-3-ethylpiperidin-1-yl]methyl]cyclohexyl]carbamate
CID 59007612
tert-butyl N-[(2S)-2-[(3-propylpiperidin-1-yl)methyl]cyclohexyl]carbamate
CID 143571188
tert-butyl N-[(2S)-2-[[3-(ethoxymethyl)piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 143571096
tert-butyl N-[(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexyl]carbamate;cis-(1R,2S)-2-[(3-butylpiperidin-1-yl)methyl]cyclohexan-1-amine;hydrochloride
CID 158128680
tert-butyl N-[(1R,2S)-2-[[4-[(E)-but-2-enoxy]piperidin-1-yl]methyl]cyclohexyl]carbamate
CID 71159934
tert-butyl N-[1-(1-propylpiperidin-3-yl)propan-2-yl]carbamate
CID 83982889
tert-butyl N-[(1S,2S)-2-formylcyclohexyl]carbamate;cis-(1S,2R)-2-(piperidin-1-ylmethyl)cyclohexan-1-amine;dihydrochloride
CID 162120338
tert-butyl N-[2-[[3-(2-methylpropyl)cyclohexyl]amino]cyclopropyl]carbamate
CID 107428855
tert-butyl N-[1-[1-(2-methylpropyl)pyrrolidin-3-yl]propan-2-yl]carbamate
CID 83981096
tert-butyl N-[1-(1-methylpiperidin-3-yl)propan-2-yl]carbamate
CID 83983009
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
tert-butyl N-[2-(2-methylpropylamino)cycloheptyl]carbamate
CID 103082504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate (CID 59007490) is tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate is CC(C)CC1CCCN(C[C@@H]2CCCC[C@H]2NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate?
The InChIKey is XNYSWCADSBZATA-JLMCIHFGSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-16(2)13-17-9-8-12-23(14-17)15-18-10-6-7-11-19(18)22-20(24)25-21(3,4)5/h16-19H,6-15H2,1-5H3,(H,22,24)/t17?,18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate has a molecular weight of 352.56 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-[[3-(2-methylpropyl)piperidin-1-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 59007490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).