2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile

C12H18N2O4 — CID 5242505

IUPAC2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile
SMILESCC(C)C1COC(=O)N1C(=O)C(C)C(C)(O)C#N
InChIInChI=1S/C12H18N2O4/c1-7(2)9-5-18-11(16)14(9)10(15)8(3)12(4,17)6-13/h7-9,17H,5H2,1-4H3
InChIKeySXCIEMINJPCRBC-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.90
Rot. Bonds3

About 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile

2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile (PubChem CID 5242505) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile.

Molecular Properties

Compound Name2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile
PubChem CID5242505
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile
SMILESCC(C)C1COC(=O)N1C(=O)C(C)C(C)(O)C#N
InChIInChI=1S/C12H18N2O4/c1-7(2)9-5-18-11(16)14(9)10(15)8(3)12(4,17)6-13/h7-9,17H,5H2,1-4H3
InChIKeySXCIEMINJPCRBC-UHFFFAOYSA-N
XLogP0.90
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R)-2-hydroxy-2,3-dimethyl-4-oxo-4-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]butyl]acetamide
CID 23248422
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 45080957
(4S)-3-[(2R,3S)-2-chloro-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13347887
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934
2,2-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanoic acid
CID 57209681
(4S)-3-(2,3-dideuterio-3,3-dimethoxy-2-methylpropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 134899739
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile?
The IUPAC name of 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile (CID 5242505) is 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile.
What is the SMILES notation for 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile?
The canonical SMILES for 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile is CC(C)C1COC(=O)N1C(=O)C(C)C(C)(O)C#N.
What is the InChIKey of 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile?
The InChIKey is SXCIEMINJPCRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7(2)9-5-18-11(16)14(9)10(15)8(3)12(4,17)6-13/h7-9,17H,5H2,1-4H3.
What are the key properties of 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile?
2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile has a molecular weight of 254.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,3-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanenitrile is sourced from PubChem (CID 5242505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).