tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate

C12H24N2O2 — CID 86650624

IUPACtert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate
SMILESC[C@H]1C[C@@H](N)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-8-7-9(13)5-6-10(8)14-11(15)16-12(2,3)4/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t8-,9-,10-/m0/s1
InChIKeyPZNAUDPCCPSHBZ-GUBZILKMSA-N
MW228.34 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate

tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate (PubChem CID 86650624) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate
PubChem CID86650624
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Nametert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate
SMILESC[C@H]1C[C@@H](N)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C12H24N2O2/c1-8-7-9(13)5-6-10(8)14-11(15)16-12(2,3)4/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t8-,9-,10-/m0/s1
InChIKeyPZNAUDPCCPSHBZ-GUBZILKMSA-N
XLogP2.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1R,2S,4S)-4-amino-2-fluorocyclohexyl]carbamate
CID 155904272
tert-butyl N-[(1S,2S,4S)-4-amino-2-fluorocyclohexyl]carbamate
CID 130850378
tert-butyl N-[(1S)-3-aminocyclopentyl]carbamate
CID 129185983
tert-butyl N-[(1R)-2-aminocyclobutyl]carbamate
CID 174298554
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 147823872
tert-butyl N-[(1R,2S)-2-methylcyclopentyl]carbamate
CID 162343214
(1R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;hydrochloride
CID 158831950
tert-butyl N-[(1S,2S,4S)-4-hydroxy-2-methylcyclopentyl]carbamate
CID 141291381
tert-butyl N-(4-aminocyclohexyl)carbamate;dihydrochloride
CID 140801985

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate (CID 86650624) is tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate is C[C@H]1C[C@@H](N)CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate?
The InChIKey is PZNAUDPCCPSHBZ-GUBZILKMSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-8-7-9(13)5-6-10(8)14-11(15)16-12(2,3)4/h8-10H,5-7,13H2,1-4H3,(H,14,15)/t8-,9-,10-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate?
tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate has a molecular weight of 228.34 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S,4S)-4-amino-2-methylcyclohexyl]carbamate is sourced from PubChem (CID 86650624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).