[3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate

C12H16ClNO3 — CID 3481451

IUPAC[3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate
SMILESCC(C)(COC(N)=O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO3/c1-12(2,7-17-11(14)16)10(15)8-3-5-9(13)6-4-8/h3-6,10,15H,7H2,1-2H3,(H2,14,16)
InChIKeyVPINAMCGEJTXAA-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.49
Rot. Bonds4

About [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate

[3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate (PubChem CID 3481451) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate
PubChem CID3481451
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name[3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate
SMILESCC(C)(COC(N)=O)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO3/c1-12(2,7-17-11(14)16)10(15)8-3-5-9(13)6-4-8/h3-6,10,15H,7H2,1-2H3,(H2,14,16)
InChIKeyVPINAMCGEJTXAA-UHFFFAOYSA-N
XLogP2.49
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate?
The IUPAC name of [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate (CID 3481451) is [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate.
What is the SMILES notation for [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate?
The canonical SMILES for [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate is CC(C)(COC(N)=O)C(O)c1ccc(Cl)cc1.
What is the InChIKey of [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate?
The InChIKey is VPINAMCGEJTXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-12(2,7-17-11(14)16)10(15)8-3-5-9(13)6-4-8/h3-6,10,15H,7H2,1-2H3,(H2,14,16).
What are the key properties of [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate?
[3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate has a molecular weight of 257.72 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-3-hydroxy-2,2-dimethylpropyl] carbamate is sourced from PubChem (CID 3481451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).