(2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid

C6H6F2N2O2 — CID 68530588

IUPAC(2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C6H6F2N2O2/c7-6(8)1-4(2-9)10(3-6)5(11)12/h4H,1,3H2,(H,11,12)/t4-/m0/s1
InChIKeyBFTISMGBWRVMGJ-BYPYZUCNSA-N
MW176.12 g/mol
LogP0.90
Rot. Bonds

About (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid

(2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 68530588) has the molecular formula C6H6F2N2O2 and a molecular weight of 176.12 g/mol. Its IUPAC name is (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID68530588
Molecular FormulaC6H6F2N2O2
Molecular Weight176.12 g/mol
Exact Mass176.04
IUPAC Name(2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C6H6F2N2O2/c7-6(8)1-4(2-9)10(3-6)5(11)12/h4H,1,3H2,(H,11,12)/t4-/m0/s1
InChIKeyBFTISMGBWRVMGJ-BYPYZUCNSA-N
XLogP0.90
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid (CID 68530588) is (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid is N#C[C@@H]1CC(F)(F)CN1C(=O)O.
What is the InChIKey of (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is BFTISMGBWRVMGJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H6F2N2O2/c7-6(8)1-4(2-9)10(3-6)5(11)12/h4H,1,3H2,(H,11,12)/t4-/m0/s1.
What are the key properties of (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid?
(2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 176.12 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-4,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68530588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).