(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C16H20F2N2O3 — CID 72871198

IUPAC(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C16H20F2N2O3/c17-13-2-1-11(14(18)5-13)6-20-8-12-7-19(3-4-21)9-16(12,10-20)15(22)23/h1-2,5,12,21H,3-4,6-10H2,(H,22,23)/t12-,16-/m1/s1
InChIKeyADYSULBGVHUOKV-MLGOLLRUSA-N
MW326.34 g/mol
LogP0.78
Rot. Bonds5

About (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72871198) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72871198
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1ccc(F)cc1F)C2
InChIInChI=1S/C16H20F2N2O3/c17-13-2-1-11(14(18)5-13)6-20-8-12-7-19(3-4-21)9-16(12,10-20)15(22)23/h1-2,5,12,21H,3-4,6-10H2,(H,22,23)/t12-,16-/m1/s1
InChIKeyADYSULBGVHUOKV-MLGOLLRUSA-N
XLogP0.78
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72871198) is (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CN(CCO)C[C@@H]1CN(Cc1ccc(F)cc1F)C2.
What is the InChIKey of (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ADYSULBGVHUOKV-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c17-13-2-1-11(14(18)5-13)6-20-8-12-7-19(3-4-21)9-16(12,10-20)15(22)23/h1-2,5,12,21H,3-4,6-10H2,(H,22,23)/t12-,16-/m1/s1.
What are the key properties of (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 326.34 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72871198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).