tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C16H30N2O4 — CID 141045721

IUPACtert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C16H30N2O4/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)12-10-8-7-9-11(12)17/h11-12H,7-10,17H2,1-6H3/t11-,12+/m0/s1
InChIKeyZQWZEWIFTXBRCJ-NWDGAFQWSA-N
MW314.43 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 141045721) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID141045721
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Nametert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1N
InChIInChI=1S/C16H30N2O4/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)12-10-8-7-9-11(12)17/h11-12H,7-10,17H2,1-6H3/t11-,12+/m0/s1
InChIKeyZQWZEWIFTXBRCJ-NWDGAFQWSA-N
XLogP3.43
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 96845339
tert-butyl N-carbamoyl-N-cyclopentylcarbamate
CID 141307871
tert-butyl N-(2-aminoethyl)-N-(2-methylcyclohexyl)carbamate
CID 50987788
N-(2-aminocyclohexyl)-2-methoxy-N,2-dimethylpropanamide
CID 103022604
tert-butyl N-cyclohexyl-N-(methylcarbamoyl)carbamate
CID 141116131
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
ethyl N-(2-aminocyclohexyl)-N-methylcarbamate
CID 102639245
trans-(1S,2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopentane-1-carboxylic acid
CID 154279846
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl N-methyl-N-[(1R,2S)-2-prop-2-ynoylcyclohexyl]carbamate
CID 102254657
propyl N-(2-aminocyclohexyl)-N-ethylcarbamate
CID 175258592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 141045721) is tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1N.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZQWZEWIFTXBRCJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-15(2,3)21-13(19)18(14(20)22-16(4,5)6)12-10-8-7-9-11(12)17/h11-12H,7-10,17H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 314.43 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 141045721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).