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

C19H24F2N2O3 — CID 72873964

IUPAC(3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(Cc3ccc(F)c(F)c3)C[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C19H24F2N2O3/c20-16-2-1-13(7-17(16)21)8-22-9-14-10-23(15-3-5-26-6-4-15)12-19(14,11-22)18(24)25/h1-2,7,14-15H,3-6,8-12H2,(H,24,25)/t14-,19-/m0/s1
InChIKeyABPXJUZVWBZZKS-LIRRHRJNSA-N
MW366.41 g/mol
LogP1.96
Rot. Bonds4

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

(3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72873964) has the molecular formula C19H24F2N2O3 and a molecular weight of 366.41 g/mol. Its IUPAC name is (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72873964
Molecular FormulaC19H24F2N2O3
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12CN(Cc3ccc(F)c(F)c3)C[C@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C19H24F2N2O3/c20-16-2-1-13(7-17(16)21)8-22-9-14-10-23(15-3-5-26-6-4-15)12-19(14,11-22)18(24)25/h1-2,7,14-15H,3-6,8-12H2,(H,24,25)/t14-,19-/m0/s1
InChIKeyABPXJUZVWBZZKS-LIRRHRJNSA-N
XLogP1.96
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507820
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507834
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842134
(3aS*,6aS*)-2-(cyclobutylcarbonyl)-5-(3,4,5-trifluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72905426
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022750
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022751
(3aR,6aS)-5-[(3-methylphenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127023090
2-[(3-Fluorophenyl)methyl]-7-(oxan-4-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131647711
(3aS,6aS)-5-cyclopentyl-2-[(E)-3-phenylprop-2-enyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 164634741
(3aS)-5-(cyclopentanecarbonyl)-2-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168452832
(3aS)-5-(cyclopentanecarbonyl)-2-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168452862
methyl (2S)-3-[(1R,4R)-5-[(3-fluorophenyl)methyl]-6-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoate
CID 58253659

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72873964) is (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12CN(Cc3ccc(F)c(F)c3)C[C@H]1CN(C1CCOCC1)C2.
What is the InChIKey of (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ABPXJUZVWBZZKS-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H24F2N2O3/c20-16-2-1-13(7-17(16)21)8-22-9-14-10-23(15-3-5-26-6-4-15)12-19(14,11-22)18(24)25/h1-2,7,14-15H,3-6,8-12H2,(H,24,25)/t14-,19-/m0/s1.
What are the key properties of (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 366.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(3,4-difluorophenyl)methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72873964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).