[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate

C15H22F2O3 — CID 58887020

IUPAC[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OCC1CC2CCC1C2)C(F)F
InChIInChI=1S/C15H22F2O3/c1-9(2)13(18)20-15(3,14(16)17)19-8-12-7-10-4-5-11(12)6-10/h10-12,14H,1,4-8H2,2-3H3
InChIKeySZSBCZVXHGIORZ-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.54
Rot. Bonds6

About [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate (PubChem CID 58887020) has the molecular formula C15H22F2O3 and a molecular weight of 288.33 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate
PubChem CID58887020
Molecular FormulaC15H22F2O3
Molecular Weight288.33 g/mol
Exact Mass288.15
IUPAC Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(OCC1CC2CCC1C2)C(F)F
InChIInChI=1S/C15H22F2O3/c1-9(2)13(18)20-15(3,14(16)17)19-8-12-7-10-4-5-11(12)6-10/h10-12,14H,1,4-8H2,2-3H3
InChIKeySZSBCZVXHGIORZ-UHFFFAOYSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate (CID 58887020) is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(OCC1CC2CCC1C2)C(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is SZSBCZVXHGIORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2O3/c1-9(2)13(18)20-15(3,14(16)17)19-8-12-7-10-4-5-11(12)6-10/h10-12,14H,1,4-8H2,2-3H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 288.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1-difluoropropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 58887020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).