3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

C11H16F2N2O4 — CID 67293759

IUPAC3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CC(F)(F)CC2CO)C1
InChIInChI=1S/C11H16F2N2O4/c12-11(13)3-8(5-16)15(6-11)9(17)7-1-2-14(4-7)10(18)19/h7-8,16H,1-6H2,(H,18,19)
InChIKeyDVEUHQFZTCDCGN-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.21
Rot. Bonds2

About 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid

3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (PubChem CID 67293759) has the molecular formula C11H16F2N2O4 and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
PubChem CID67293759
Molecular FormulaC11H16F2N2O4
Molecular Weight278.25 g/mol
Exact Mass278.11
IUPAC Name3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C(=O)N2CC(F)(F)CC2CO)C1
InChIInChI=1S/C11H16F2N2O4/c12-11(13)3-8(5-16)15(6-11)9(17)7-1-2-14(4-7)10(18)19/h7-8,16H,1-6H2,(H,18,19)
InChIKeyDVEUHQFZTCDCGN-UHFFFAOYSA-N
XLogP0.21
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid (CID 67293759) is 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(C(=O)N2CC(F)(F)CC2CO)C1.
What is the InChIKey of 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
The InChIKey is DVEUHQFZTCDCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O4/c12-11(13)3-8(5-16)15(6-11)9(17)7-1-2-14(4-7)10(18)19/h7-8,16H,1-6H2,(H,18,19).
What are the key properties of 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid?
3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid has a molecular weight of 278.25 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67293759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).