2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C27H29NO10 — CID 75244902

IUPAC2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C1NCC2C1C2(C)C.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C9H15NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h1-10,13-14H,(H,19,20)(H,21,22);5-7,10H,4H2,1-3H3
InChIKeyRJTQVYNAIPQGOX-UHFFFAOYSA-N
MW527.53 g/mol
LogP2.01
Rot. Bonds8

About 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 75244902) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID75244902
Molecular FormulaC27H29NO10
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC Name2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)C1NCC2C1C2(C)C.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C9H15NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h1-10,13-14H,(H,19,20)(H,21,22);5-7,10H,4H2,1-3H3
InChIKeyRJTQVYNAIPQGOX-UHFFFAOYSA-N
XLogP2.01
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 75244902) is 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)C1NCC2C1C2(C)C.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is RJTQVYNAIPQGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C9H15NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;1-9(2)5-4-10-7(6(5)9)8(11)12-3/h1-10,13-14H,(H,19,20)(H,21,22);5-7,10H,4H2,1-3H3.
What are the key properties of 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 527.53 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxybutanedioic acid;methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 75244902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).