diethyl (2S)-2-benzylbutanedioate

C15H20O4 — CID 24748926

IUPACdiethyl (2S)-2-benzylbutanedioate
SMILESCCOC(=O)C[C@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-18-14(16)11-13(15(17)19-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-/m0/s1
InChIKeyJZJPBADSXBZWAZ-ZDUSSCGKSA-N
MW264.32 g/mol
LogP2.36
Rot. Bonds7

About diethyl (2S)-2-benzylbutanedioate

diethyl (2S)-2-benzylbutanedioate (PubChem CID 24748926) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is diethyl (2S)-2-benzylbutanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-benzylbutanedioate
PubChem CID24748926
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namediethyl (2S)-2-benzylbutanedioate
SMILESCCOC(=O)C[C@H](Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C15H20O4/c1-3-18-14(16)11-13(15(17)19-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-/m0/s1
InChIKeyJZJPBADSXBZWAZ-ZDUSSCGKSA-N
XLogP2.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-benzyl-4-ethoxy-4-oxobutanoic acid
CID 15021598
diethyl 2-(pyridin-4-ylmethyl)butanedioate
CID 14982424
dihexyl 2-benzylbutanedioate
CID 71443446
diethyl 2-[(2,6-dimethyl-4-pyridinyl)methyl]butanedioate
CID 14982438
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
diethyl 2-[(N-phenylanilino)methyl]butanedioate
CID 122382520
ethyl (2S)-2-benzyl-3-tert-butylsulfonylpropanoate
CID 129362859
ethyl (2R)-2-benzyl-3-(methanesulfonamido)propanoate
CID 94215480
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-benzylbutanedioate?
The IUPAC name of diethyl (2S)-2-benzylbutanedioate (CID 24748926) is diethyl (2S)-2-benzylbutanedioate.
What is the SMILES notation for diethyl (2S)-2-benzylbutanedioate?
The canonical SMILES for diethyl (2S)-2-benzylbutanedioate is CCOC(=O)C[C@H](Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-benzylbutanedioate?
The InChIKey is JZJPBADSXBZWAZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-18-14(16)11-13(15(17)19-4-2)10-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of diethyl (2S)-2-benzylbutanedioate?
diethyl (2S)-2-benzylbutanedioate has a molecular weight of 264.32 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-benzylbutanedioate is sourced from PubChem (CID 24748926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).