ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate

C13H21F2NO2 — CID 152686010

IUPACethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
SMILESCCCCN1CC(C=C(F)F)CC1C(=O)OCC
InChIInChI=1S/C13H21F2NO2/c1-3-5-6-16-9-10(8-12(14)15)7-11(16)13(17)18-4-2/h8,10-11H,3-7,9H2,1-2H3
InChIKeyZOOMMCWSMKHHPJ-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.82
Rot. Bonds6

About ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate

ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate (PubChem CID 152686010) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
PubChem CID152686010
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Nameethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate
SMILESCCCCN1CC(C=C(F)F)CC1C(=O)OCC
InChIInChI=1S/C13H21F2NO2/c1-3-5-6-16-9-10(8-12(14)15)7-11(16)13(17)18-4-2/h8,10-11H,3-7,9H2,1-2H3
InChIKeyZOOMMCWSMKHHPJ-UHFFFAOYSA-N
XLogP2.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate (CID 152686010) is ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate is CCCCN1CC(C=C(F)F)CC1C(=O)OCC.
What is the InChIKey of ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
The InChIKey is ZOOMMCWSMKHHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-3-5-6-16-9-10(8-12(14)15)7-11(16)13(17)18-4-2/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate?
ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-4-(2,2-difluoroethenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 152686010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).