3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile

C17H20N2O3 — CID 118499354

IUPAC3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
SMILESCCCC(CC#N)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C17H20N2O3/c1-3-7-14(10-11-18)16(20)19-12(2)15(22-17(19)21)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10H2,1-2H3/t12-,14?,15-/m1/s1
InChIKeyOPEXIUGULKXBDQ-SULGFLJSSA-N
MW300.36 g/mol
LogP3.42
Rot. Bonds5

About 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile

3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile (PubChem CID 118499354) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile.

Molecular Properties

Compound Name3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
PubChem CID118499354
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile
SMILESCCCC(CC#N)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C17H20N2O3/c1-3-7-14(10-11-18)16(20)19-12(2)15(22-17(19)21)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10H2,1-2H3/t12-,14?,15-/m1/s1
InChIKeyOPEXIUGULKXBDQ-SULGFLJSSA-N
XLogP3.42
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
CID 10669166
(3R)-3-(2-fluorophenyl)-4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanenitrile
CID 15397203
(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577
2-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl)octanoic acid
CID 142774649
4-methyl-3-(2-methylhept-4-ynoyl)-5-phenyl-1,3-oxazolidin-2-one
CID 14470147
(3S,5S)-5-methyl-3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]heptanoic acid
CID 70989439
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10469525
(4R,5S)-3-[(2S,3R)-3-fluoro-2-methylhexadecanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 16720436
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4R,5S)-3-[(2R)-2-hydroxypent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13461729
(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57040880

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile?
The IUPAC name of 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile (CID 118499354) is 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile.
What is the SMILES notation for 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile?
The canonical SMILES for 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile is CCCC(CC#N)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile?
The InChIKey is OPEXIUGULKXBDQ-SULGFLJSSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-7-14(10-11-18)16(20)19-12(2)15(22-17(19)21)13-8-5-4-6-9-13/h4-6,8-9,12,14-15H,3,7,10H2,1-2H3/t12-,14?,15-/m1/s1.
What are the key properties of 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile?
3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile has a molecular weight of 300.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidine-3-carbonyl]hexanenitrile is sourced from PubChem (CID 118499354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).