2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate

C18H26O2 — CID 150221469

IUPAC2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
SMILESO=C(OC1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26O2/c19-17(20-16-7-11-1-2-15(16)6-11)18-8-12-3-13(9-18)5-14(4-12)10-18/h11-16H,1-10H2
InChIKeyFTOOHSGSSZSUDQ-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.93
Rot. Bonds2

About 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate

2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate (PubChem CID 150221469) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
PubChem CID150221469
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
SMILESO=C(OC1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26O2/c19-17(20-16-7-11-1-2-15(16)6-11)18-8-12-3-13(9-18)5-14(4-12)10-18/h11-16H,1-10H2
InChIKeyFTOOHSGSSZSUDQ-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate (CID 150221469) is 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate is O=C(OC1CC2CCC1C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate?
The InChIKey is FTOOHSGSSZSUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O2/c19-17(20-16-7-11-1-2-15(16)6-11)18-8-12-3-13(9-18)5-14(4-12)10-18/h11-16H,1-10H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate?
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate has a molecular weight of 274.40 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate is sourced from PubChem (CID 150221469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).