3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C33H48O12 — CID 160590936

About 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 160590936) has the molecular formula C33H48O12 and a molecular weight of 636.74 g/mol. Its IUPAC name is 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• PubChem CID: 160590936
• Molecular Formula: C33H48O12
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.31
• IUPAC Name: 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CC12CC(C(=O)O)(C1)C2.COC(=O)C12CC(C(=O)O)(C1)C2.COC(=O)C12CC(CC(=O)OC(C)(C)C)(C1)C2
• InChI: InChI=1S/C13H20O4.C12H18O4.C8H10O4/c1-11(2,3)17-9(14)5-12-6-13(7-12,8-12)10(15)16-4;1-10(2,3)16-8(13)4-11-5-12(6-11,7-11)9(14)15;1-12-6(11)8-2-7(3-8,4-8)5(9)10/h5-8H2,1-4H3;4-7H2,1-3H3,(H,14,15);2-4H2,1H3,(H,9,10)
• InChIKey: RCZRKAFZRAREOJ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 179.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The IUPAC name of 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 160590936) is 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

What is the SMILES notation for 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The canonical SMILES for 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is CC(C)(C)OC(=O)CC12CC(C(=O)O)(C1)C2.COC(=O)C12CC(C(=O)O)(C1)C2.COC(=O)C12CC(CC(=O)OC(C)(C)C)(C1)C2.

What is the InChIKey of 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

The InChIKey is RCZRKAFZRAREOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4.C12H18O4.C8H10O4/c1-11(2,3)17-9(14)5-12-6-13(7-12,8-12)10(15)16-4;1-10(2,3)16-8(13)4-11-5-12(6-11,7-11)9(14)15;1-12-6(11)8-2-7(3-8,4-8)5(9)10/h5-8H2,1-4H3;4-7H2,1-3H3,(H,14,15);2-4H2,1H3,(H,9,10).

What are the key properties of 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid?

3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 636.74 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid;methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylate;3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 160590936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).