3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid

C6H9FN2O3 — CID 174864585

IUPAC3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESNC(=O)C1CN(C(=O)O)CC1F
InChIInChI=1S/C6H9FN2O3/c7-4-2-9(6(11)12)1-3(4)5(8)10/h3-4H,1-2H2,(H2,8,10)(H,11,12)
InChIKeyKJHJXLRITJCPES-UHFFFAOYSA-N
MW176.15 g/mol
LogP-0.58
Rot. Bonds1

About 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid

3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 174864585) has the molecular formula C6H9FN2O3 and a molecular weight of 176.15 g/mol. Its IUPAC name is 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID174864585
Molecular FormulaC6H9FN2O3
Molecular Weight176.15 g/mol
Exact Mass176.06
IUPAC Name3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESNC(=O)C1CN(C(=O)O)CC1F
InChIInChI=1S/C6H9FN2O3/c7-4-2-9(6(11)12)1-3(4)5(8)10/h3-4H,1-2H2,(H2,8,10)(H,11,12)
InChIKeyKJHJXLRITJCPES-UHFFFAOYSA-N
XLogP-0.58
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.15
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid (CID 174864585) is 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid is NC(=O)C1CN(C(=O)O)CC1F.
What is the InChIKey of 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is KJHJXLRITJCPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FN2O3/c7-4-2-9(6(11)12)1-3(4)5(8)10/h3-4H,1-2H2,(H2,8,10)(H,11,12).
What are the key properties of 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid?
3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 176.15 g/mol, XLogP of -0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174864585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).