methyl 4,4-difluoropyrrolidine-2-carboxylate

C6H9F2NO2 — CID 18623637

IUPACmethyl 4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO2/c1-11-5(10)4-2-6(7,8)3-9-4/h4,9H,2-3H2,1H3
InChIKeyRPYSGPRTWAWWKK-UHFFFAOYSA-N
MW165.14 g/mol
LogP0.16
Rot. Bonds1

About methyl 4,4-difluoropyrrolidine-2-carboxylate

methyl 4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 18623637) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is methyl 4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoropyrrolidine-2-carboxylate
PubChem CID18623637
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Namemethyl 4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO2/c1-11-5(10)4-2-6(7,8)3-9-4/h4,9H,2-3H2,1H3
InChIKeyRPYSGPRTWAWWKK-UHFFFAOYSA-N
XLogP0.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl 4,4-difluoropyrrolidine-2-carboxylate (CID 18623637) is methyl 4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4,4-difluoropyrrolidine-2-carboxylate is COC(=O)C1CC(F)(F)CN1.
What is the InChIKey of methyl 4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is RPYSGPRTWAWWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2/c1-11-5(10)4-2-6(7,8)3-9-4/h4,9H,2-3H2,1H3.
What are the key properties of methyl 4,4-difluoropyrrolidine-2-carboxylate?
methyl 4,4-difluoropyrrolidine-2-carboxylate has a molecular weight of 165.14 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 18623637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).