tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate

C13H25NO3 — CID 54436191

IUPACtert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14(4)11-8-6-5-7-10(11)9-15/h10-11,15H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyWKWPNKXRWVKXIE-GHMZBOCLSA-N
MW243.35 g/mol
LogP2.40
Rot. Bonds2

About tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate (PubChem CID 54436191) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate
PubChem CID54436191
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1CO
InChIInChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14(4)11-8-6-5-7-10(11)9-15/h10-11,15H,5-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyWKWPNKXRWVKXIE-GHMZBOCLSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate (CID 54436191) is tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCCC[C@@H]1CO.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate?
The InChIKey is WKWPNKXRWVKXIE-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14(4)11-8-6-5-7-10(11)9-15/h10-11,15H,5-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]-N-methylcarbamate has a molecular weight of 243.35 g/mol, XLogP of 2.40, 2 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-(hydroxymethyl)cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 54436191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).