2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate

C7H7F2N2O2- — CID 154395254

IUPAC2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESN#CCC1CC(F)(F)CN1C(=O)[O-]
InChIInChI=1S/C7H8F2N2O2/c8-7(9)3-5(1-2-10)11(4-7)6(12)13/h5H,1,3-4H2,(H,12,13)/p-1
InChIKeyFLQGTUMIWXXINL-UHFFFAOYSA-M
MW189.14 g/mol
LogP-0.05
Rot. Bonds1

About 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate

2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 154395254) has the molecular formula C7H7F2N2O2- and a molecular weight of 189.14 g/mol. Its IUPAC name is 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID154395254
Molecular FormulaC7H7F2N2O2-
Molecular Weight189.14 g/mol
Exact Mass189.05
IUPAC Name2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESN#CCC1CC(F)(F)CN1C(=O)[O-]
InChIInChI=1S/C7H8F2N2O2/c8-7(9)3-5(1-2-10)11(4-7)6(12)13/h5H,1,3-4H2,(H,12,13)/p-1
InChIKeyFLQGTUMIWXXINL-UHFFFAOYSA-M
XLogP-0.05
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate (CID 154395254) is 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate is N#CCC1CC(F)(F)CN1C(=O)[O-].
What is the InChIKey of 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is FLQGTUMIWXXINL-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8F2N2O2/c8-7(9)3-5(1-2-10)11(4-7)6(12)13/h5H,1,3-4H2,(H,12,13)/p-1.
What are the key properties of 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate?
2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 189.14 g/mol, XLogP of -0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 154395254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).