tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate

C11H21NO3 — CID 91106158

IUPACtert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate
SMILES[2H]C1(O)CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)/i9D
InChIKeyDQARDWKWPIRJEH-QOWOAITPSA-N
MW216.30 g/mol
LogP1.81
Rot. Bonds1

About tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate

tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate (PubChem CID 91106158) has the molecular formula C11H21NO3 and a molecular weight of 216.30 g/mol. Its IUPAC name is tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate
PubChem CID91106158
Molecular FormulaC11H21NO3
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Nametert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate
SMILES[2H]C1(O)CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)/i9D
InChIKeyDQARDWKWPIRJEH-QOWOAITPSA-N
XLogP1.81
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate?
The IUPAC name of tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate (CID 91106158) is tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate?
The canonical SMILES for tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate is [2H]C1(O)CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate?
The InChIKey is DQARDWKWPIRJEH-QOWOAITPSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-8-4-6-9(13)7-5-8/h8-9,13H,4-7H2,1-3H3,(H,12,14)/i9D.
What are the key properties of tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate?
tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate has a molecular weight of 216.30 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-deuterio-4-hydroxycyclohexyl)carbamate is sourced from PubChem (CID 91106158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).