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

C17H23FN2O3 — CID 72921248

IUPAC(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H23FN2O3/c1-23-6-5-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-3-2-4-15(18)7-13/h2-4,7,14H,5-6,8-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyBQTBHTNOXOCSIA-RHSMWYFYSA-N
MW322.38 g/mol
LogP1.29
Rot. Bonds6

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

(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72921248) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72921248
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H23FN2O3/c1-23-6-5-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-3-2-4-15(18)7-13/h2-4,7,14H,5-6,8-12H2,1H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyBQTBHTNOXOCSIA-RHSMWYFYSA-N
XLogP1.29
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-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-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72921248) is (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@@H]2CN(Cc3cccc(F)c3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BQTBHTNOXOCSIA-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-23-6-5-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-3-2-4-15(18)7-13/h2-4,7,14H,5-6,8-12H2,1H3,(H,21,22)/t14-,17-/m1/s1.
What are the key properties of (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 322.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72921248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).