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

C18H23F3N2O3 — CID 72852566

IUPAC(3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H23F3N2O3/c1-26-7-6-22-9-15-10-23(12-17(15,11-22)16(24)25)8-13-2-4-14(5-3-13)18(19,20)21/h2-5,15H,6-12H2,1H3,(H,24,25)/t15-,17-/m1/s1
InChIKeyBNQFQOLHIUEJNU-NVXWUHKLSA-N
MW372.39 g/mol
LogP2.17
Rot. Bonds6

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

(3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72852566) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72852566
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name(3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H23F3N2O3/c1-26-7-6-22-9-15-10-23(12-17(15,11-22)16(24)25)8-13-2-4-14(5-3-13)18(19,20)21/h2-5,15H,6-12H2,1H3,(H,24,25)/t15-,17-/m1/s1
InChIKeyBNQFQOLHIUEJNU-NVXWUHKLSA-N
XLogP2.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-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)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72852566) is (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@@H]2CN(Cc3ccc(C(F)(F)F)cc3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is BNQFQOLHIUEJNU-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-26-7-6-22-9-15-10-23(12-17(15,11-22)16(24)25)8-13-2-4-14(5-3-13)18(19,20)21/h2-5,15H,6-12H2,1H3,(H,24,25)/t15-,17-/m1/s1.
What are the key properties of (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 372.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72852566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).