3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid

C7H10FNO4 — CID 66787783

IUPAC3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)N1CCC(CF)(C(=O)O)C1
InChIInChI=1S/C7H10FNO4/c8-3-7(5(10)11)1-2-9(4-7)6(12)13/h1-4H2,(H,10,11)(H,12,13)
InChIKeyKVEAEAJBHWYOGW-UHFFFAOYSA-N
MW191.16 g/mol
LogP0.41
Rot. Bonds2

About 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid

3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 66787783) has the molecular formula C7H10FNO4 and a molecular weight of 191.16 g/mol. Its IUPAC name is 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID66787783
Molecular FormulaC7H10FNO4
Molecular Weight191.16 g/mol
Exact Mass191.06
IUPAC Name3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
SMILESO=C(O)N1CCC(CF)(C(=O)O)C1
InChIInChI=1S/C7H10FNO4/c8-3-7(5(10)11)1-2-9(4-7)6(12)13/h1-4H2,(H,10,11)(H,12,13)
InChIKeyKVEAEAJBHWYOGW-UHFFFAOYSA-N
XLogP0.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid (CID 66787783) is 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid is O=C(O)N1CCC(CF)(C(=O)O)C1.
What is the InChIKey of 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is KVEAEAJBHWYOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10FNO4/c8-3-7(5(10)11)1-2-9(4-7)6(12)13/h1-4H2,(H,10,11)(H,12,13).
What are the key properties of 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid?
3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 191.16 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 66787783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).