methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate

C22H24N2O3 — CID 23247637

IUPACmethyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate
SMILESCOC(=O)C[C@@](C#N)(c1ccccc1)[C@@H](CC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-24(2)20(25)14-19(17-10-6-4-7-11-17)22(16-23,15-21(26)27-3)18-12-8-5-9-13-18/h4-13,19H,14-15H2,1-3H3/t19-,22+/m0/s1
InChIKeyUEQQKYCLYUXOHM-SIKLNZKXSA-N
MW364.45 g/mol
LogP3.27
Rot. Bonds7

About methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate

methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate (PubChem CID 23247637) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate
PubChem CID23247637
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Namemethyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate
SMILESCOC(=O)C[C@@](C#N)(c1ccccc1)[C@@H](CC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-24(2)20(25)14-19(17-10-6-4-7-11-17)22(16-23,15-21(26)27-3)18-12-8-5-9-13-18/h4-13,19H,14-15H2,1-3H3/t19-,22+/m0/s1
InChIKeyUEQQKYCLYUXOHM-SIKLNZKXSA-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

[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate
CID 101165086
(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
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
3-anilino-3-cyano-N,N-dimethylpropanamide
CID 66431052
3-amino-N,N-dimethyl-3-phenylpropanamide
CID 24691874
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate
CID 62778555
N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
CID 95329458
methyl 4,4-difluoro-3-phenyl-4-trimethylsilylbutanoate
CID 122229851

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate?
The IUPAC name of methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate (CID 23247637) is methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate.
What is the SMILES notation for methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate?
The canonical SMILES for methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate is COC(=O)C[C@@](C#N)(c1ccccc1)[C@@H](CC(=O)N(C)C)c1ccccc1.
What is the InChIKey of methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate?
The InChIKey is UEQQKYCLYUXOHM-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-24(2)20(25)14-19(17-10-6-4-7-11-17)22(16-23,15-21(26)27-3)18-12-8-5-9-13-18/h4-13,19H,14-15H2,1-3H3/t19-,22+/m0/s1.
What are the key properties of methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate?
methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate 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 methyl (3S,4S)-3-cyano-6-(dimethylamino)-6-oxo-3,4-diphenylhexanoate is sourced from PubChem (CID 23247637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).