tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate

C13H25NO3 — CID 90020389

IUPACtert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
SMILESCC1(C)C[C@H](O)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-9-6-10(15)8-13(4,5)7-9/h9-10,15H,6-8H2,1-5H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyYSBZINBIZFCHTH-VHSXEESVSA-N
MW243.35 g/mol
LogP2.45
Rot. Bonds1

About tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate

tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate (PubChem CID 90020389) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
PubChem CID90020389
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate
SMILESCC1(C)C[C@H](O)C[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-9-6-10(15)8-13(4,5)7-9/h9-10,15H,6-8H2,1-5H3,(H,14,16)/t9-,10+/m0/s1
InChIKeyYSBZINBIZFCHTH-VHSXEESVSA-N
XLogP2.45
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
tert-butyl N-[3,3-dimethyl-5-(oxan-4-ylamino)cyclohexyl]carbamate
CID 167781892
tert-butyl N-[2-[(3,3,5-trimethylcyclohexyl)amino]cyclopropyl]carbamate
CID 107237944
tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
CID 122163856
3-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-1-carboxylic acid
CID 152800151
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-(3-amino-3-methylcyclobutyl)carbamate
CID 71280569
tert-butyl N-[2-[(5,5-dimethylthian-3-yl)amino]cyclopropyl]carbamate
CID 107238022
6-aminospiro[3.3]heptan-2-ol;tert-butyl N-(2-hydroxyspiro[3.3]heptan-6-yl)carbamate;dihydrochloride
CID 157204517
tert-butyl N-[4-[(3,3-dimethylcyclopentyl)amino]cyclohexyl]carbamate
CID 103949188
tert-butyl N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)carbamate
CID 90701493
tert-butyl N-[2-[(3,3-dimethylcyclobutyl)-methylamino]-4-hydroxycyclohexyl]carbamate
CID 165498413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate (CID 90020389) is tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate is CC1(C)C[C@H](O)C[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate?
The InChIKey is YSBZINBIZFCHTH-VHSXEESVSA-N. The full InChI is InChI=1S/C13H25NO3/c1-12(2,3)17-11(16)14-9-6-10(15)8-13(4,5)7-9/h9-10,15H,6-8H2,1-5H3,(H,14,16)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate?
tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,5S)-5-hydroxy-3,3-dimethylcyclohexyl]carbamate is sourced from PubChem (CID 90020389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).