(3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile

C17H16N2O — CID 101455931

IUPAC(3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile
SMILESCN1O[C@H](c2ccccc2)[C@@H](C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C17H16N2O/c1-19-16(13-8-4-2-5-9-13)15(12-18)17(20-19)14-10-6-3-7-11-14/h2-11,15-17H,1H3/t15-,16-,17+/m0/s1
InChIKeyLCQHGPOZDJVOSX-YESZJQIVSA-N
MW264.33 g/mol
LogP3.49
Rot. Bonds2

About (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile

(3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile (PubChem CID 101455931) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile.

Molecular Properties

Compound Name(3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile
PubChem CID101455931
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile
SMILESCN1O[C@H](c2ccccc2)[C@@H](C#N)[C@@H]1c1ccccc1
InChIInChI=1S/C17H16N2O/c1-19-16(13-8-4-2-5-9-13)15(12-18)17(20-19)14-10-6-3-7-11-14/h2-11,15-17H,1H3/t15-,16-,17+/m0/s1
InChIKeyLCQHGPOZDJVOSX-YESZJQIVSA-N
XLogP3.49
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S,5R)-4-(benzenesulfonyl)-2-methyl-3,5-diphenyl-1,2-oxazolidine
CID 124813963
(3S,4S,5R)-2,3-dimethyl-4-phenyl-1,2-oxazolidine-5-carbonitrile
CID 102290136
(3R,4S,5R)-5-(iodomethyl)-2,4-dimethyl-3-phenyl-1,2-oxazolidine
CID 10686939
(2R,3R)-1,4-diphenyl-1,2,3,4-tetrahydronaphthalene-2,3-dicarbonitrile
CID 101394519
(1S,2S,5R,6S,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 165340846
(1R,2R,5S,6R,7R)-4-methyl-5-phenyl-3-oxa-4-azatricyclo[5.2.1.02,6]dec-8-ene
CID 125492867
5-chloro-2-methyl-4-nitro-3-phenyl-1,2-oxazolidine
CID 13127067
(1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene)azanide
CID 162358368
trans-(2S,3S)-1,4,7,10-tetramethyl-2,3-diphenyl-1,4,7,10-tetrazacyclododecane
CID 10667503
(3S,4S)-4-hydroxy-2-methyl-3-phenyl-1,2-oxazolidin-5-one
CID 130977904
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733
2-(2-cyanoethyl)-3-phenyl-1,2-oxazolidine-4-carbonitrile
CID 13131086

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile?
The IUPAC name of (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile (CID 101455931) is (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile.
What is the SMILES notation for (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile?
The canonical SMILES for (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile is CN1O[C@H](c2ccccc2)[C@@H](C#N)[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile?
The InChIKey is LCQHGPOZDJVOSX-YESZJQIVSA-N. The full InChI is InChI=1S/C17H16N2O/c1-19-16(13-8-4-2-5-9-13)15(12-18)17(20-19)14-10-6-3-7-11-14/h2-11,15-17H,1H3/t15-,16-,17+/m0/s1.
What are the key properties of (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile?
(3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-methyl-3,5-diphenyl-1,2-oxazolidine-4-carbonitrile is sourced from PubChem (CID 101455931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).