(3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile

C12H14N2O — CID 102290136

IUPAC(3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile
SMILESC[C@H]1[C@H](c2ccccc2)[C@H](C#N)ON1C
InChIInChI=1S/C12H14N2O/c1-9-12(10-6-4-3-5-7-10)11(8-13)15-14(9)2/h3-7,9,11-12H,1-2H3/t9-,11-,12+/m0/s1
InChIKeyXVXMIQFTXLCILU-ZMLRMANQSA-N
MW202.26 g/mol
LogP1.93
Rot. Bonds1

About (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile

(3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile (PubChem CID 102290136) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile.

Molecular Properties

Compound Name(3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile
PubChem CID102290136
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile
SMILESC[C@H]1[C@H](c2ccccc2)[C@H](C#N)ON1C
InChIInChI=1S/C12H14N2O/c1-9-12(10-6-4-3-5-7-10)11(8-13)15-14(9)2/h3-7,9,11-12H,1-2H3/t9-,11-,12+/m0/s1
InChIKeyXVXMIQFTXLCILU-ZMLRMANQSA-N
XLogP1.93
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile
CID 101455931
trans-(1R,2S)-2-phenylcyclopropane-1-carbonitrile
CID 6427548
(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile
CID 71409766
(4S)-4,5-dimethyl-2-phenyl-1,3-dioxolane
CID 68508640
2-methyl-3-phenylcyclopropan-1-ol
CID 100919927
trans-(2S,3S)-N,N-dimethyl-2,3-diphenylcyclopropan-1-amine
CID 134994236
3,4,5-trimethyl-2,3-dihydro-1,4-benzoxazine-2-carbonitrile
CID 84619882
(4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 58484806
2,2,3,4-tetramethyl-5-phenyl-1,3-oxazolidine
CID 68632441
2,3,4-trimethyl-5-phenyl-1,3,2-oxazaborolidine
CID 599876
(3R,4S,5R)-5-(iodomethyl)-2,4-dimethyl-3-phenyl-1,2-oxazolidine
CID 10686939
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile?
The IUPAC name of (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile (CID 102290136) is (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile.
What is the SMILES notation for (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile?
The canonical SMILES for (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile is C[C@H]1[C@H](c2ccccc2)[C@H](C#N)ON1C.
What is the InChIKey of (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile?
The InChIKey is XVXMIQFTXLCILU-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9-12(10-6-4-3-5-7-10)11(8-13)15-14(9)2/h3-7,9,11-12H,1-2H3/t9-,11-,12+/m0/s1.
What are the key properties of (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile?
(3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile is sourced from PubChem (CID 102290136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).