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

C11H19FO4 — CID 118062488

IUPACpropan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(CF)(C(=O)OC(C)C)C1
InChIInChI=1S/C11H19FO4/c1-8(2)16-9(13)10(7-12)5-11(6-10,14-3)15-4/h8H,5-7H2,1-4H3
InChIKeyRCJJQXJATGCRGU-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.68
Rot. Bonds5

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

propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 118062488) has the molecular formula C11H19FO4 and a molecular weight of 234.27 g/mol. Its IUPAC name is propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID118062488
Molecular FormulaC11H19FO4
Molecular Weight234.27 g/mol
Exact Mass234.13
IUPAC Namepropan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(CF)(C(=O)OC(C)C)C1
InChIInChI=1S/C11H19FO4/c1-8(2)16-9(13)10(7-12)5-11(6-10,14-3)15-4/h8H,5-7H2,1-4H3
InChIKeyRCJJQXJATGCRGU-UHFFFAOYSA-N
XLogP1.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.68
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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Related Compounds

1,1-Bis(propan-2-yl) 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 4913359
Isopropyl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 118061571
Isopropyl 1-ethynyl-3,3-dimethoxycyclobutane-1-carboxylate
CID 156009429
Isopropyl 1-(difluoromethyl)-3,3-dimethoxycyclobutanecarboxylate
CID 118061368
Isopropyl 1-(fluoromethyl)-3-oxocyclobutanecarboxylate
CID 118062621
Propan-2-yl 1-(difluoromethyl)-3,3-dimethylcyclobutane-1-carboxylate
CID 123745847
Propyl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate
CID 156877221
Ethyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate
CID 164872406
1-(Fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylic acid
CID 166778980
Methyl 3,3-diethoxy-1-(trifluoromethyl)cyclobutane-1-carboxylate
CID 177959394
Diethyl 3,3-dimethoxycyclobutane-1,1-dicarboxylate
CID 14143444
Ethyl 3,3-dimethoxycyclobutane-1-carboxylate
CID 14143445

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate (CID 118062488) is propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate is COC1(OC)CC(CF)(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is RCJJQXJATGCRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO4/c1-8(2)16-9(13)10(7-12)5-11(6-10,14-3)15-4/h8H,5-7H2,1-4H3.
What are the key properties of propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
propan-2-yl 1-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 234.27 g/mol, XLogP of 1.68, 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-(fluoromethyl)-3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 118062488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).