methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

C6H9F2NO2 — CID 45082563

IUPACmethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO2/c1-11-5(10)4-2-6(7,8)3-9-4/h4,9H,2-3H2,1H3/t4-/m0/s1
InChIKeyRPYSGPRTWAWWKK-BYPYZUCNSA-N
MW165.14 g/mol
LogP0.16
Rot. Bonds1

About methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate

methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (PubChem CID 45082563) has the molecular formula C6H9F2NO2 and a molecular weight of 165.14 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
PubChem CID45082563
Molecular FormulaC6H9F2NO2
Molecular Weight165.14 g/mol
Exact Mass165.06
IUPAC Namemethyl (2S)-4,4-difluoropyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1
InChIInChI=1S/C6H9F2NO2/c1-11-5(10)4-2-6(7,8)3-9-4/h4,9H,2-3H2,1H3/t4-/m0/s1
InChIKeyRPYSGPRTWAWWKK-BYPYZUCNSA-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 (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate (CID 45082563) is methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1.
What is the InChIKey of methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
The InChIKey is RPYSGPRTWAWWKK-BYPYZUCNSA-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/t4-/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoropyrrolidine-2-carboxylate?
methyl (2S)-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 (2S)-4,4-difluoropyrrolidine-2-carboxylate is sourced from PubChem (CID 45082563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).