tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate

C23H27NO2 — CID 101165093

IUPACtert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate
SMILESCC[C@@](C#N)(c1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H27NO2/c1-5-23(17-24,19-14-10-7-11-15-19)20(18-12-8-6-9-13-18)16-21(25)26-22(2,3)4/h6-15,20H,5,16H2,1-4H3/t20-,23-/m1/s1
InChIKeyYPRSEJHKCCMOGJ-NFBKMPQASA-N
MW349.47 g/mol
LogP5.37
Rot. Bonds6

About tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate

tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate (PubChem CID 101165093) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate
PubChem CID101165093
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate
SMILESCC[C@@](C#N)(c1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C23H27NO2/c1-5-23(17-24,19-14-10-7-11-15-19)20(18-12-8-6-9-13-18)16-21(25)26-22(2,3)4/h6-15,20H,5,16H2,1-4H3/t20-,23-/m1/s1
InChIKeyYPRSEJHKCCMOGJ-NFBKMPQASA-N
XLogP5.37
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3R)-2-cyano-5-(dimethylamino)-5-oxo-2,3-diphenylpentyl] acetate
CID 101165086
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)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenylpropyl]carbamate
CID 101158097
tert-butyl (3S)-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-4,4-dimethylpentanoate
CID 11267208
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate?
The IUPAC name of tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate (CID 101165093) is tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate is CC[C@@](C#N)(c1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate?
The InChIKey is YPRSEJHKCCMOGJ-NFBKMPQASA-N. The full InChI is InChI=1S/C23H27NO2/c1-5-23(17-24,19-14-10-7-11-15-19)20(18-12-8-6-9-13-18)16-21(25)26-22(2,3)4/h6-15,20H,5,16H2,1-4H3/t20-,23-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate?
tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate has a molecular weight of 349.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-cyano-3,4-diphenylhexanoate is sourced from PubChem (CID 101165093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).