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

C13H16N2O3 — CID 146559463

IUPAC[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
SMILESCC(C)(O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)O
InChIInChI=1S/C13H16N2O3/c1-13(2,18)11(15-12(16)17)7-9-3-5-10(8-14)6-4-9/h3-6,11,15,18H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyYWYOTXJQRMKMQH-LLVKDONJSA-N
MW248.28 g/mol
LogP1.51
Rot. Bonds4

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

[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid (PubChem CID 146559463) 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]carbamic acid.

Molecular Properties

Compound Name[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
PubChem CID146559463
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
SMILESCC(C)(O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)O
InChIInChI=1S/C13H16N2O3/c1-13(2,18)11(15-12(16)17)7-9-3-5-10(8-14)6-4-9/h3-6,11,15,18H,7H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyYWYOTXJQRMKMQH-LLVKDONJSA-N
XLogP1.51
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-amino-3-(4-cyanophenyl)propan-2-yl]carbamic acid
CID 129188135
4-[(2R)-2-amino-3-hydroxy-3-methylbutyl]benzonitrile
CID 139301254
[1-amino-3-(4-cyanophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 139301066
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate
CID 139301195
2-cyano-3-(4-cyanophenyl)propanoic acid
CID 91646199
(2R)-3-amino-4-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923711
(2R)-2-[(4-cyanophenyl)methyl]-3-(dimethylamino)-3-oxopropanoic acid
CID 21338609
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
3-[(4-cyanophenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;ethane
CID 143819489
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038
ethyl 2-acetamido-3-(4-cyanophenyl)propanoate
CID 10869023
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid?
The IUPAC name of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid (CID 146559463) is [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid is CC(C)(O)[C@@H](Cc1ccc(C#N)cc1)NC(=O)O.
What is the InChIKey of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid?
The InChIKey is YWYOTXJQRMKMQH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-13(2,18)11(15-12(16)17)7-9-3-5-10(8-14)6-4-9/h3-6,11,15,18H,7H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid?
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid has a molecular weight of 248.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 146559463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).