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

C17H22ClFN2O3 — CID 72931217

IUPAC(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H22ClFN2O3/c1-24-5-4-20-8-13-9-21(11-17(13,10-20)16(22)23)7-12-2-3-14(18)15(19)6-12/h2-3,6,13H,4-5,7-11H2,1H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyRQYNOXCVHVFVHG-CXAGYDPISA-N
MW356.83 g/mol
LogP1.94
Rot. Bonds6

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

(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72931217) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is (3aS,6aS)-5-[(4-chloro-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-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72931217
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H22ClFN2O3/c1-24-5-4-20-8-13-9-21(11-17(13,10-20)16(22)23)7-12-2-3-14(18)15(19)6-12/h2-3,6,13H,4-5,7-11H2,1H3,(H,22,23)/t13-,17-/m1/s1
InChIKeyRQYNOXCVHVFVHG-CXAGYDPISA-N
XLogP1.94
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-[(4-chloro-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-[(4-chloro-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-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72931217) is (3aS,6aS)-5-[(4-chloro-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-[(4-chloro-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-[(4-chloro-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(Cc3ccc(Cl)c(F)c3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is RQYNOXCVHVFVHG-CXAGYDPISA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-24-5-4-20-8-13-9-21(11-17(13,10-20)16(22)23)7-12-2-3-14(18)15(19)6-12/h2-3,6,13H,4-5,7-11H2,1H3,(H,22,23)/t13-,17-/m1/s1.
What are the key properties of (3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(4-chloro-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 356.83 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(4-chloro-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 72931217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).