[4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate

C13H25NO3 — CID 96845085

IUPAC[4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C13H25NO3/c1-13(2,3)14-12(16)17-9-11-6-4-10(8-15)5-7-11/h10-11,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyKXXTZGOFCSWTRQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.31
Rot. Bonds3

About [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate

[4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate (PubChem CID 96845085) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate
PubChem CID96845085
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name[4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCC1CCC(CO)CC1
InChIInChI=1S/C13H25NO3/c1-13(2,3)14-12(16)17-9-11-6-4-10(8-15)5-7-11/h10-11,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyKXXTZGOFCSWTRQ-UHFFFAOYSA-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 [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate?
The IUPAC name of [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate (CID 96845085) is [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate?
The canonical SMILES for [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCC1CCC(CO)CC1.
What is the InChIKey of [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate?
The InChIKey is KXXTZGOFCSWTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-13(2,3)14-12(16)17-9-11-6-4-10(8-15)5-7-11/h10-11,15H,4-9H2,1-3H3,(H,14,16).
What are the key properties of [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate?
[4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate 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 [4-(hydroxymethyl)cyclohexyl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 96845085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).