dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate

C16H19NO4 — CID 101233879

IUPACdimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
SMILESCOC(=O)CC(CCc1ccccc1)C(C#N)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-20-15(18)10-13(14(11-17)16(19)21-2)9-8-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3
InChIKeyWWYMTLRSTDWOGM-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.11
Rot. Bonds7

About dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate

dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate (PubChem CID 101233879) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate.

Molecular Properties

Compound Namedimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
PubChem CID101233879
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namedimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
SMILESCOC(=O)CC(CCc1ccccc1)C(C#N)C(=O)OC
InChIInChI=1S/C16H19NO4/c1-20-15(18)10-13(14(11-17)16(19)21-2)9-8-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3
InChIKeyWWYMTLRSTDWOGM-UHFFFAOYSA-N
XLogP2.11
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
CID 101233884
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl (3S)-3-benzyl-2-cyano-4-phenylmethoxybutanoate
CID 122365191
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate?
The IUPAC name of dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate (CID 101233879) is dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate.
What is the SMILES notation for dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate?
The canonical SMILES for dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate is COC(=O)CC(CCc1ccccc1)C(C#N)C(=O)OC.
What is the InChIKey of dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate?
The InChIKey is WWYMTLRSTDWOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-15(18)10-13(14(11-17)16(19)21-2)9-8-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3.
What are the key properties of dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate?
dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate has a molecular weight of 289.33 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate is sourced from PubChem (CID 101233879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).