[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate

C15H20N2O3 — CID 176897264

IUPAC[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(O)(COC(N)=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3/c1-14(2,3)15(19,10-20-13(17)18)8-11-4-6-12(9-16)7-5-11/h4-7,19H,8,10H2,1-3H3,(H2,17,18)
InChIKeyXYPSDMIUZBWXIH-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.97
Rot. Bonds4

About [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate

[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate (PubChem CID 176897264) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
PubChem CID176897264
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(O)(COC(N)=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3/c1-14(2,3)15(19,10-20-13(17)18)8-11-4-6-12(9-16)7-5-11/h4-7,19H,8,10H2,1-3H3,(H2,17,18)
InChIKeyXYPSDMIUZBWXIH-UHFFFAOYSA-N
XLogP1.97
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate (CID 176897264) is [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate is CC(C)(C)C(O)(COC(N)=O)Cc1ccc(C#N)cc1.
What is the InChIKey of [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
The InChIKey is XYPSDMIUZBWXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-14(2,3)15(19,10-20-13(17)18)8-11-4-6-12(9-16)7-5-11/h4-7,19H,8,10H2,1-3H3,(H2,17,18).
What are the key properties of [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate?
[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate has a molecular weight of 276.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 176897264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).