2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

C21H32O2 — CID 59010858

IUPAC2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32O2/c1-20(2,23-19(22)18-9-13-3-4-17(18)8-13)21-10-14-5-15(11-21)7-16(6-14)12-21/h13-18H,3-12H2,1-2H3
InChIKeyKQXZVIJXFFXELC-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.96
Rot. Bonds3

About 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate

2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59010858) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59010858
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(OC(=O)C1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H32O2/c1-20(2,23-19(22)18-9-13-3-4-17(18)8-13)21-10-14-5-15(11-21)7-16(6-14)12-21/h13-18H,3-12H2,1-2H3
InChIKeyKQXZVIJXFFXELC-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate (CID 59010858) is 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(OC(=O)C1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KQXZVIJXFFXELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-20(2,23-19(22)18-9-13-3-4-17(18)8-13)21-10-14-5-15(11-21)7-16(6-14)12-21/h13-18H,3-12H2,1-2H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate?
2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59010858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).