3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C32H49NO12 — CID 91136812

About 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 91136812) has the molecular formula C32H49NO12 and a molecular weight of 639.74 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 91136812
• Molecular Formula: C32H49NO12
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.33
• IUPAC Name: 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: CCC(C)(C)C(=O)OCC(O)COC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)N1CC2CC2C1C(=O)O
• InChI: InChI=1S/C18H26O7.C14H23NO5/c1-4-18(2,3)17(23)25-9-12(19)8-24-16(22)14-11-6-5-10(7-11)13(14)15(20)21;1-4-14(2,3)13(19)20-7-10(16)15-6-8-5-9(8)11(15)12(17)18/h5-6,10-14,19H,4,7-9H2,1-3H3,(H,20,21);8-11,16H,4-7H2,1-3H3,(H,17,18)
• InChIKey: OSYAWTPGLBAUKJ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 197.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 91136812) is 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(C)(C)C(=O)OCC(O)COC(=O)C1C2C=CC(C2)C1C(=O)O.CCC(C)(C)C(=O)OCC(O)N1CC2CC2C1C(=O)O.

What is the InChIKey of 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is OSYAWTPGLBAUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O7.C14H23NO5/c1-4-18(2,3)17(23)25-9-12(19)8-24-16(22)14-11-6-5-10(7-11)13(14)15(20)21;1-4-14(2,3)13(19)20-7-10(16)15-6-8-5-9(8)11(15)12(17)18/h5-6,10-14,19H,4,7-9H2,1-3H3,(H,20,21);8-11,16H,4-7H2,1-3H3,(H,17,18).

What are the key properties of 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 639.74 g/mol, XLogP of 2.08, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;3-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]carbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 91136812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).