(2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C27H29NO10 — CID 46940042

IUPAC(2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.O=C(O[C@H](C(=O)O)[C@H](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/t13-,14-;5-,6-,7-/m00/s1
InChIKeyRJTQVYNAIPQGOX-RKAFCFRMSA-N
MW527.53 g/mol
LogP2.01
Rot. Bonds8

About (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

(2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 46940042) has the molecular formula C27H29NO10 and a molecular weight of 527.53 g/mol. Its IUPAC name is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID46940042
Molecular FormulaC27H29NO10
Molecular Weight527.53 g/mol
Exact Mass527.18
IUPAC Name(2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.O=C(O[C@H](C(=O)O)[C@H](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/t13-,14-;5-,6-,7-/m00/s1
InChIKeyRJTQVYNAIPQGOX-RKAFCFRMSA-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 (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 46940042) is (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@H]1NC[C@H]2[C@@H]1C2(C)C.O=C(O[C@H](C(=O)O)[C@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is RJTQVYNAIPQGOX-RKAFCFRMSA-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/t13-,14-;5-,6-,7-/m00/s1.
What are the key properties of (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
(2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-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 (2S,3S)-2,3-dibenzoyloxybutanedioic acid;methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 46940042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).