tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid

C12H23NO3 — CID 67469365

IUPACtert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid
SMILESCC1(O)CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)13(10(14)15)9-5-7-12(4,16)8-6-9/h9,16H,5-8H2,1-4H3,(H,14,15)
InChIKeyXZQUYKBHEARKLY-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.46
Rot. Bonds1

About tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid

tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid (PubChem CID 67469365) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid
PubChem CID67469365
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid
SMILESCC1(O)CCC(N(C(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO3/c1-11(2,3)13(10(14)15)9-5-7-12(4,16)8-6-9/h9,16H,5-8H2,1-4H3,(H,14,15)
InChIKeyXZQUYKBHEARKLY-UHFFFAOYSA-N
XLogP2.46
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid?
The IUPAC name of tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid (CID 67469365) is tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid.
What is the SMILES notation for tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid?
The canonical SMILES for tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid is CC1(O)CCC(N(C(=O)O)C(C)(C)C)CC1.
What is the InChIKey of tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid?
The InChIKey is XZQUYKBHEARKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-11(2,3)13(10(14)15)9-5-7-12(4,16)8-6-9/h9,16H,5-8H2,1-4H3,(H,14,15).
What are the key properties of tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid?
tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid has a molecular weight of 229.32 g/mol, XLogP of 2.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(4-hydroxy-4-methylcyclohexyl)carbamic acid is sourced from PubChem (CID 67469365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).