[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate

C13H16N2O3 — CID 139301195

IUPAC[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate
SMILESCC(C)(O)[C@@H](Cc1ccc(C#N)cc1)OC(N)=O
InChIInChI=1S/C13H16N2O3/c1-13(2,17)11(18-12(15)16)7-9-3-5-10(8-14)6-4-9/h3-6,11,17H,7H2,1-2H3,(H2,15,16)/t11-/m1/s1
InChIKeyOYXDTKDAFRWHPZ-LLVKDONJSA-N
MW248.28 g/mol
LogP1.34
Rot. Bonds4

About [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate

[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate (PubChem CID 139301195) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate
PubChem CID139301195
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate
SMILESCC(C)(O)[C@@H](Cc1ccc(C#N)cc1)OC(N)=O
InChIInChI=1S/C13H16N2O3/c1-13(2,17)11(18-12(15)16)7-9-3-5-10(8-14)6-4-9/h3-6,11,17H,7H2,1-2H3,(H2,15,16)/t11-/m1/s1
InChIKeyOYXDTKDAFRWHPZ-LLVKDONJSA-N
XLogP1.34
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
[1-amino-3-(4-cyanophenyl)-1-oxopropan-2-yl] N-tert-butylcarbamate
CID 174813622
ethyl (2R)-3-(4-cyanophenyl)-2-methylpropanoate
CID 124632195
[2-[(4-cyanophenyl)methyl]-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 176897264
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
3-(4-cyanophenyl)-2-ethoxypropanamide
CID 90836418
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
tert-butyl N-[(2S)-1-(4-carbamoylphenyl)-3-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-(4-cyanophenyl)-3-hydroxypropan-2-yl]carbamate
CID 161149960
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
tert-butyl 2-amino-3-[4-[(4-cyanophenyl)methoxy]phenyl]propanoate
CID 70059435
2-[(4-cyanophenyl)methylamino]-3,3-dimethylbutanamide
CID 119124792
4-(2-hydroxypropyl)benzonitrile
CID 66671297

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate?
The IUPAC name of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate (CID 139301195) is [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate is CC(C)(O)[C@@H](Cc1ccc(C#N)cc1)OC(N)=O.
What is the InChIKey of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate?
The InChIKey is OYXDTKDAFRWHPZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,17)11(18-12(15)16)7-9-3-5-10(8-14)6-4-9/h3-6,11,17H,7H2,1-2H3,(H2,15,16)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate?
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate has a molecular weight of 248.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate is sourced from PubChem (CID 139301195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).