propan-2-yl adamantane-1-carboxylate

C14H22O2 — CID 585453

IUPACpropan-2-yl adamantane-1-carboxylate
SMILESCC(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-9(2)16-13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3
InChIKeyPHSXMXGYVSYRPF-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.15
Rot. Bonds2

About propan-2-yl adamantane-1-carboxylate

propan-2-yl adamantane-1-carboxylate (PubChem CID 585453) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is propan-2-yl adamantane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl adamantane-1-carboxylate
PubChem CID585453
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Namepropan-2-yl adamantane-1-carboxylate
SMILESCC(C)OC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22O2/c1-9(2)16-13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3
InChIKeyPHSXMXGYVSYRPF-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl adamantane-1-carboxylate?
The IUPAC name of propan-2-yl adamantane-1-carboxylate (CID 585453) is propan-2-yl adamantane-1-carboxylate.
What is the SMILES notation for propan-2-yl adamantane-1-carboxylate?
The canonical SMILES for propan-2-yl adamantane-1-carboxylate is CC(C)OC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of propan-2-yl adamantane-1-carboxylate?
The InChIKey is PHSXMXGYVSYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9(2)16-13(15)14-6-10-3-11(7-14)5-12(4-10)8-14/h9-12H,3-8H2,1-2H3.
What are the key properties of propan-2-yl adamantane-1-carboxylate?
propan-2-yl adamantane-1-carboxylate has a molecular weight of 222.33 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 585453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).