(2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid

C7H9FN2O2 — CID 126615789

IUPAC(2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid
SMILESN#CC[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C7H9FN2O2/c8-5-3-6(1-2-9)10(4-5)7(11)12/h5-6H,1,3-4H2,(H,11,12)/t5-,6-/m1/s1
InChIKeyJTDWCNFREOYOJH-PHDIDXHHSA-N
MW172.16 g/mol
LogP0.99
Rot. Bonds1

About (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid

(2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126615789) has the molecular formula C7H9FN2O2 and a molecular weight of 172.16 g/mol. Its IUPAC name is (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126615789
Molecular FormulaC7H9FN2O2
Molecular Weight172.16 g/mol
Exact Mass172.06
IUPAC Name(2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid
SMILESN#CC[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C7H9FN2O2/c8-5-3-6(1-2-9)10(4-5)7(11)12/h5-6H,1,3-4H2,(H,11,12)/t5-,6-/m1/s1
InChIKeyJTDWCNFREOYOJH-PHDIDXHHSA-N
XLogP0.99
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.16
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid (CID 126615789) is (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid is N#CC[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is JTDWCNFREOYOJH-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H9FN2O2/c8-5-3-6(1-2-9)10(4-5)7(11)12/h5-6H,1,3-4H2,(H,11,12)/t5-,6-/m1/s1.
What are the key properties of (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid?
(2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 172.16 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(cyanomethyl)-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126615789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).