2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid

C20H19NO7 — CID 142472015

IUPAC2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)CC(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H19NO7/c1-21(2)16(22)13-20(19(25)26,27-17(23)14-9-5-3-6-10-14)28-18(24)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,25,26)
InChIKeyXEVQCBPNBKHQHM-UHFFFAOYSA-N
MW385.37 g/mol
LogP1.96
Rot. Bonds7

About 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid

2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid (PubChem CID 142472015) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
PubChem CID142472015
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid
SMILESCN(C)C(=O)CC(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H19NO7/c1-21(2)16(22)13-20(19(25)26,27-17(23)14-9-5-3-6-10-14)28-18(24)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,25,26)
InChIKeyXEVQCBPNBKHQHM-UHFFFAOYSA-N
XLogP1.96
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 162139404
CID 162139404
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argon;benzoyl benzenecarboperoxoate
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CID 19766641
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CID 175454929
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CID 102147663

Frequently Asked Questions

What is the IUPAC name of 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
The IUPAC name of 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid (CID 142472015) is 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
The canonical SMILES for 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid is CN(C)C(=O)CC(OC(=O)c1ccccc1)(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
The InChIKey is XEVQCBPNBKHQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-21(2)16(22)13-20(19(25)26,27-17(23)14-9-5-3-6-10-14)28-18(24)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,25,26).
What are the key properties of 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid?
2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid has a molecular weight of 385.37 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibenzoyloxy-4-(dimethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 142472015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).