methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate

C20H21NO3 — CID 122365191

IUPACmethyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
SMILESCOC(=O)C(C#N)[C@@H](COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-23-20(22)19(13-21)18(12-16-8-4-2-5-9-16)15-24-14-17-10-6-3-7-11-17/h2-11,18-19H,12,14-15H2,1H3/t18-,19?/m1/s1
InChIKeyWAFQCKJLRHWXRV-MRTLOADZSA-N
MW323.39 g/mol
LogP3.37
Rot. Bonds8

About methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate

methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate (PubChem CID 122365191) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
PubChem CID122365191
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
SMILESCOC(=O)C(C#N)[C@@H](COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H21NO3/c1-23-20(22)19(13-21)18(12-16-8-4-2-5-9-16)15-24-14-17-10-6-3-7-11-17/h2-11,18-19H,12,14-15H2,1H3/t18-,19?/m1/s1
InChIKeyWAFQCKJLRHWXRV-MRTLOADZSA-N
XLogP3.37
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
CID 101233879
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
3-benzyl-4-phenyl-1-phenylmethoxybutane-2-sulfonic acid
CID 174474202
3-cyano-4-phenylmethoxybutanoic acid
CID 90860615
1-phenylmethoxy-2-(phenylmethoxymethyl)pentan-3-ol
CID 11688242
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl 2-(2-methylpropanoylamino)-3-phenylmethoxypropanoate
CID 23559272
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate?
The IUPAC name of methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate (CID 122365191) is methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate.
What is the SMILES notation for methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate?
The canonical SMILES for methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate is COC(=O)C(C#N)[C@@H](COCc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate?
The InChIKey is WAFQCKJLRHWXRV-MRTLOADZSA-N. The full InChI is InChI=1S/C20H21NO3/c1-23-20(22)19(13-21)18(12-16-8-4-2-5-9-16)15-24-14-17-10-6-3-7-11-17/h2-11,18-19H,12,14-15H2,1H3/t18-,19?/m1/s1.
What are the key properties of methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate?
methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate has a molecular weight of 323.39 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate is sourced from PubChem (CID 122365191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).