ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate

C9H15F2NO2 — CID 126480632

IUPACethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CN1CC
InChIInChI=1S/C9H15F2NO2/c1-3-12-6-9(10,11)5-7(12)8(13)14-4-2/h7H,3-6H2,1-2H3
InChIKeyKZEJFWASWJJTIO-UHFFFAOYSA-N
MW207.22 g/mol
LogP1.28
Rot. Bonds3

About ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate

ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 126480632) has the molecular formula C9H15F2NO2 and a molecular weight of 207.22 g/mol. Its IUPAC name is ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID126480632
Molecular FormulaC9H15F2NO2
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Nameethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(F)(F)CN1CC
InChIInChI=1S/C9H15F2NO2/c1-3-12-6-9(10,11)5-7(12)8(13)14-4-2/h7H,3-6H2,1-2H3
InChIKeyKZEJFWASWJJTIO-UHFFFAOYSA-N
XLogP1.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate (CID 126480632) is ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate is CCOC(=O)C1CC(F)(F)CN1CC.
What is the InChIKey of ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is KZEJFWASWJJTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO2/c1-3-12-6-9(10,11)5-7(12)8(13)14-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate?
ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 207.22 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 126480632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).