tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate

C13H25NO3 — CID 141137948

IUPACtert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](CO)C1
InChIInChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyDBWREWKJBLECNR-MNOVXSKESA-N
MW243.35 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate

tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate (PubChem CID 141137948) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate
PubChem CID141137948
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](CO)C1
InChIInChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10-,11+/m1/s1
InChIKeyDBWREWKJBLECNR-MNOVXSKESA-N
XLogP2.31
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate (CID 141137948) is tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H](CO)C1.
What is the InChIKey of tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate?
The InChIKey is DBWREWKJBLECNR-MNOVXSKESA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h10-11,15H,4-9H2,1-3H3,(H,14,16)/t10-,11+/m1/s1.
What are the key properties of tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate?
tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(1R,3S)-3-(hydroxymethyl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 141137948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).