tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate

C23H25NO2 — CID 138968793

IUPACtert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO2/c1-5-20(19-14-10-7-11-15-19)23(17-24,21(25)26-22(2,3)4)16-18-12-8-6-9-13-18/h5-15,20H,1,16H2,2-4H3/t20-,23+/m0/s1
InChIKeyYMMGFAZPCATTNY-NZQKXSOJSA-N
MW347.46 g/mol
LogP5.05
Rot. Bonds6

About tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate

tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate (PubChem CID 138968793) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
PubChem CID138968793
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Nametert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H25NO2/c1-5-20(19-14-10-7-11-15-19)23(17-24,21(25)26-22(2,3)4)16-18-12-8-6-9-13-18/h5-15,20H,1,16H2,2-4H3/t20-,23+/m0/s1
InChIKeyYMMGFAZPCATTNY-NZQKXSOJSA-N
XLogP5.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-cyano-2-formamido-3-phenylpropanoate
CID 15322935
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
1-O-benzhydryl 3-O-tert-butyl (2R)-2-benzyl-2-phenylpropanedioate
CID 53242601
2-(3-oxo-1-phenylpentyl)-2-(1-phenylprop-2-enyl)propanedinitrile
CID 86056001
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
tert-butyl (4E)-2-cyano-2-phenylhepta-4,6-dienoate
CID 102451170
tert-butyl N-(1-chloro-1-cyano-2-phenylethyl)carbamate
CID 68787554
tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl 2-amino-2-benzhydrylhex-5-enoate
CID 67618075

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate?
The IUPAC name of tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate (CID 138968793) is tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate?
The canonical SMILES for tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate is C=C[C@@H](c1ccccc1)[C@](C#N)(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate?
The InChIKey is YMMGFAZPCATTNY-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H25NO2/c1-5-20(19-14-10-7-11-15-19)23(17-24,21(25)26-22(2,3)4)16-18-12-8-6-9-13-18/h5-15,20H,1,16H2,2-4H3/t20-,23+/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate?
tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate has a molecular weight of 347.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-benzyl-2-cyano-3-phenylpent-4-enoate is sourced from PubChem (CID 138968793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).