ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate

C21H30O5 — CID 56929485

IUPACditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(CC(C=O)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O5/c1-20(2,3)25-18(23)17(19(24)26-21(4,5)6)13-16(14-22)12-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3
InChIKeyBUDCCWYPHIPGKZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.73
Rot. Bonds7

About ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate

ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate (PubChem CID 56929485) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
PubChem CID56929485
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Nameditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(CC(C=O)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30O5/c1-20(2,3)25-18(23)17(19(24)26-21(4,5)6)13-16(14-22)12-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3
InChIKeyBUDCCWYPHIPGKZ-UHFFFAOYSA-N
XLogP3.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
(E)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoic acid
CID 22850511
ethyl 3-benzyl-4-oxobutanoate
CID 54373110
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide
CID 46868396
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate?
The IUPAC name of ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate (CID 56929485) is ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate.
What is the SMILES notation for ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate?
The canonical SMILES for ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate is CC(C)(C)OC(=O)C(CC(C=O)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate?
The InChIKey is BUDCCWYPHIPGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-20(2,3)25-18(23)17(19(24)26-21(4,5)6)13-16(14-22)12-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3.
What are the key properties of ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate?
ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate has a molecular weight of 362.47 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate is sourced from PubChem (CID 56929485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).