3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid

C37H59NO12 — CID 90768942

IUPAC3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)CC12CC3CC(CC(CC(=O)O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(O)N1CC2CC2C1C(=O)O
InChIInChI=1S/C23H36O7.C14H23NO5/c1-4-21(2,3)20(28)30-13-17(24)12-29-19(27)11-23-8-15-5-16(9-23)7-22(6-15,14-23)10-18(25)26;1-4-14(2,3)13(19)20-7-10(16)15-6-8-5-9(8)11(15)12(17)18/h15-17,24H,4-14H2,1-3H3,(H,25,26);8-11,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyCBSFSBVMJPACOA-UHFFFAOYSA-N
MW709.87 g/mol
LogP4.01
Rot. Bonds16

About 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid

3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid (PubChem CID 90768942) has the molecular formula C37H59NO12 and a molecular weight of 709.87 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid
PubChem CID90768942
Molecular FormulaC37H59NO12
Molecular Weight709.87 g/mol
Exact Mass709.40
IUPAC Name3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid
SMILESCCC(C)(C)C(=O)OCC(O)COC(=O)CC12CC3CC(CC(CC(=O)O)(C3)C1)C2.CCC(C)(C)C(=O)OCC(O)N1CC2CC2C1C(=O)O
InChIInChI=1S/C23H36O7.C14H23NO5/c1-4-21(2,3)20(28)30-13-17(24)12-29-19(27)11-23-8-15-5-16(9-23)7-22(6-15,14-23)10-18(25)26;1-4-14(2,3)13(19)20-7-10(16)15-6-8-5-9(8)11(15)12(17)18/h15-17,24H,4-14H2,1-3H3,(H,25,26);8-11,16H,4-7H2,1-3H3,(H,17,18)
InChIKeyCBSFSBVMJPACOA-UHFFFAOYSA-N
XLogP4.01
TPSA197.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid with MolForge

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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;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid?
The IUPAC name of 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid (CID 90768942) is 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid?
The canonical SMILES for 3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid is CCC(C)(C)C(=O)OCC(O)COC(=O)CC12CC3CC(CC(CC(=O)O)(C3)C1)C2.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;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid?
The InChIKey is CBSFSBVMJPACOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O7.C14H23NO5/c1-4-21(2,3)20(28)30-13-17(24)12-29-19(27)11-23-8-15-5-16(9-23)7-22(6-15,14-23)10-18(25)26;1-4-14(2,3)13(19)20-7-10(16)15-6-8-5-9(8)11(15)12(17)18/h15-17,24H,4-14H2,1-3H3,(H,25,26);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;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid?
3-[2-(2,2-dimethylbutanoyloxy)-1-hydroxyethyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid has a molecular weight of 709.87 g/mol, XLogP of 4.01, 16 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;2-[3-[2-[3-(2,2-dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]-1-adamantyl]acetic acid is sourced from PubChem (CID 90768942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).