4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid

C13H14F2N2O2 — CID 79840313

IUPAC4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3CNCC3C2)c(F)c1F
InChIInChI=1S/C13H14F2N2O2/c14-11-9(13(18)19)1-2-10(12(11)15)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKeyZJOISPSZRSKZRJ-UHFFFAOYSA-N
MW268.26 g/mol
LogP1.32
Rot. Bonds2

About 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid

4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid (PubChem CID 79840313) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
PubChem CID79840313
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(N2CC3CNCC3C2)c(F)c1F
InChIInChI=1S/C13H14F2N2O2/c14-11-9(13(18)19)1-2-10(12(11)15)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKeyZJOISPSZRSKZRJ-UHFFFAOYSA-N
XLogP1.32
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid (CID 79840313) is 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid is O=C(O)c1ccc(N2CC3CNCC3C2)c(F)c1F.
What is the InChIKey of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid?
The InChIKey is ZJOISPSZRSKZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c14-11-9(13(18)19)1-2-10(12(11)15)17-5-7-3-16-4-8(7)6-17/h1-2,7-8,16H,3-6H2,(H,18,19).
What are the key properties of 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid?
4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid has a molecular weight of 268.26 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2,3-difluorobenzoic acid is sourced from PubChem (CID 79840313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).