tert-butyl adamantane-1-carboxylate

C15H24O2 — CID 11831432

IUPACtert-butyl adamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-14(2,3)17-13(16)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyQBOVXIMGMVOPQK-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.54
Rot. Bonds1

About tert-butyl adamantane-1-carboxylate

tert-butyl adamantane-1-carboxylate (PubChem CID 11831432) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is tert-butyl adamantane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl adamantane-1-carboxylate
PubChem CID11831432
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Nametert-butyl adamantane-1-carboxylate
SMILESCC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24O2/c1-14(2,3)17-13(16)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3
InChIKeyQBOVXIMGMVOPQK-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl adamantane-1-carboxylate?
The IUPAC name of tert-butyl adamantane-1-carboxylate (CID 11831432) is tert-butyl adamantane-1-carboxylate.
What is the SMILES notation for tert-butyl adamantane-1-carboxylate?
The canonical SMILES for tert-butyl adamantane-1-carboxylate is CC(C)(C)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl adamantane-1-carboxylate?
The InChIKey is QBOVXIMGMVOPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-14(2,3)17-13(16)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,4-9H2,1-3H3.
What are the key properties of tert-butyl adamantane-1-carboxylate?
tert-butyl adamantane-1-carboxylate has a molecular weight of 236.35 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl adamantane-1-carboxylate is sourced from PubChem (CID 11831432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).