[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate

C22H24N2O3 — CID 101165086

IUPAC[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate
SMILESCC(=O)OC[C@](C#N)(c1ccccc1)[C@H](CC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-17(25)27-16-22(15-23,19-12-8-5-9-13-19)20(14-21(26)24(2)3)18-10-6-4-7-11-18/h4-13,20H,14,16H2,1-3H3/t20-,22-/m1/s1
InChIKeySCRFZJOPYXWSQP-IFMALSPDSA-N
MW364.45 g/mol
LogP3.27
Rot. Bonds7

About [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate

[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate (PubChem CID 101165086) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate
PubChem CID101165086
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate
SMILESCC(=O)OC[C@](C#N)(c1ccccc1)[C@H](CC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-17(25)27-16-22(15-23,19-12-8-5-9-13-19)20(14-21(26)24(2)3)18-10-6-4-7-11-18/h4-13,20H,14,16H2,1-3H3/t20-,22-/m1/s1
InChIKeySCRFZJOPYXWSQP-IFMALSPDSA-N
XLogP3.27
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate
CID 23247637
(3R,4R)-4-cyano-N,N-dimethyl-3,4-diphenyloctanamide
CID 101165082
tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate
CID 101165093
(2R,3R)-N,N,N',N'-tetramethyl-2,3-diphenyl-2-prop-2-enylpentanediamide
CID 101165091
(2R,3S)-N,N,N',N'-tetramethyl-2,3-diphenyl-2-prop-2-enylpentanediamide
CID 101165108
3-amino-N,N-dimethyl-3-phenylpropanamide
CID 24691874
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
2-[acetyl(benzhydryl)amino]-N,N-dimethylacetamide
CID 122392355
3-anilino-3-cyano-N,N-dimethylpropanamide
CID 66431052
2,2-dicyano-N,N-dimethyl-2-phenylacetamide
CID 19919955
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
CID 102486232
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate?
The IUPAC name of [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate (CID 101165086) is [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate.
What is the SMILES notation for [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate?
The canonical SMILES for [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate is CC(=O)OC[C@](C#N)(c1ccccc1)[C@H](CC(=O)N(C)C)c1ccccc1.
What is the InChIKey of [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate?
The InChIKey is SCRFZJOPYXWSQP-IFMALSPDSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-17(25)27-16-22(15-23,19-12-8-5-9-13-19)20(14-21(26)24(2)3)18-10-6-4-7-11-18/h4-13,20H,14,16H2,1-3H3/t20-,22-/m1/s1.
What are the key properties of [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate?
[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate has a molecular weight of 364.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate is sourced from PubChem (CID 101165086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).