(1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate

C12H23NO3 — CID 66852935

IUPAC(1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate
SMILESCC1(O)CCC(OC(N)=O)(C(C)(C)C)CC1
InChIInChI=1S/C12H23NO3/c1-10(2,3)12(16-9(13)14)7-5-11(4,15)6-8-12/h15H,5-8H2,1-4H3,(H2,13,14)
InChIKeyRFFPZDVARNMKBV-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.19
Rot. Bonds1

About (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate

(1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate (PubChem CID 66852935) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate.

Molecular Properties

Compound Name(1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate
PubChem CID66852935
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate
SMILESCC1(O)CCC(OC(N)=O)(C(C)(C)C)CC1
InChIInChI=1S/C12H23NO3/c1-10(2,3)12(16-9(13)14)7-5-11(4,15)6-8-12/h15H,5-8H2,1-4H3,(H2,13,14)
InChIKeyRFFPZDVARNMKBV-UHFFFAOYSA-N
XLogP2.19
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate?
The IUPAC name of (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate (CID 66852935) is (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate.
What is the SMILES notation for (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate?
The canonical SMILES for (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate is CC1(O)CCC(OC(N)=O)(C(C)(C)C)CC1.
What is the InChIKey of (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate?
The InChIKey is RFFPZDVARNMKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2,3)12(16-9(13)14)7-5-11(4,15)6-8-12/h15H,5-8H2,1-4H3,(H2,13,14).
What are the key properties of (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate?
(1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyl-4-hydroxy-4-methylcyclohexyl) carbamate is sourced from PubChem (CID 66852935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).