propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate

C11H18F2O4 — CID 118061368

IUPACpropan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(C(=O)OC(C)C)(C(F)F)C1
InChIInChI=1S/C11H18F2O4/c1-7(2)17-9(14)10(8(12)13)5-11(6-10,15-3)16-4/h7-8H,5-6H2,1-4H3
InChIKeyCNGLITWXYVRCMS-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.97
Rot. Bonds5

About propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate

propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 118061368) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID118061368
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Namepropan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(C(=O)OC(C)C)(C(F)F)C1
InChIInChI=1S/C11H18F2O4/c1-7(2)17-9(14)10(8(12)13)5-11(6-10,15-3)16-4/h7-8H,5-6H2,1-4H3
InChIKeyCNGLITWXYVRCMS-UHFFFAOYSA-N
XLogP1.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate (CID 118061368) is propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate is COC1(OC)CC(C(=O)OC(C)C)(C(F)F)C1.
What is the InChIKey of propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is CNGLITWXYVRCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-7(2)17-9(14)10(8(12)13)5-11(6-10,15-3)16-4/h7-8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 252.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-(difluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 118061368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).