methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

C16H22F2O5 — CID 58114688

IUPACmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCOCOC(=O)C12CC3CC(CC(OC(=O)C(C)(F)F)(C3)C1)C2
InChIInChI=1S/C16H22F2O5/c1-14(17,18)12(19)23-16-6-10-3-11(7-16)5-15(4-10,8-16)13(20)22-9-21-2/h10-11H,3-9H2,1-2H3
InChIKeyIVEBXAUFYCOHTM-UHFFFAOYSA-N
MW332.34 g/mol
LogP2.67
Rot. Bonds5

About methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (PubChem CID 58114688) has the molecular formula C16H22F2O5 and a molecular weight of 332.34 g/mol. Its IUPAC name is methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Namemethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
PubChem CID58114688
Molecular FormulaC16H22F2O5
Molecular Weight332.34 g/mol
Exact Mass332.14
IUPAC Namemethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCOCOC(=O)C12CC3CC(CC(OC(=O)C(C)(F)F)(C3)C1)C2
InChIInChI=1S/C16H22F2O5/c1-14(17,18)12(19)23-16-6-10-3-11(7-16)5-15(4-10,8-16)13(20)22-9-21-2/h10-11H,3-9H2,1-2H3
InChIKeyIVEBXAUFYCOHTM-UHFFFAOYSA-N
XLogP2.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (CID 58114688) is methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is COCOC(=O)C12CC3CC(CC(OC(=O)C(C)(F)F)(C3)C1)C2.
What is the InChIKey of methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The InChIKey is IVEBXAUFYCOHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2O5/c1-14(17,18)12(19)23-16-6-10-3-11(7-16)5-15(4-10,8-16)13(20)22-9-21-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate has a molecular weight of 332.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 58114688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).