1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid

C11H13F2NO2 — CID 169049400

IUPAC1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1CC1CCC(F)(F)C1
InChIInChI=1S/C11H13F2NO2/c12-11(13)4-3-8(6-11)7-14-5-1-2-9(14)10(15)16/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyJXSKQVBOBRKEEN-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.62
Rot. Bonds3

About 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid

1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 169049400) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid
PubChem CID169049400
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1CC1CCC(F)(F)C1
InChIInChI=1S/C11H13F2NO2/c12-11(13)4-3-8(6-11)7-14-5-1-2-9(14)10(15)16/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKeyJXSKQVBOBRKEEN-UHFFFAOYSA-N
XLogP2.62
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid (CID 169049400) is 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1CC1CCC(F)(F)C1.
What is the InChIKey of 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is JXSKQVBOBRKEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c12-11(13)4-3-8(6-11)7-14-5-1-2-9(14)10(15)16/h1-2,5,8H,3-4,6-7H2,(H,15,16).
What are the key properties of 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid?
1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 229.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-difluorocyclopentyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 169049400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).