(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C13H15F3N2O4 — CID 133118801

IUPAC(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@]2(C(=O)O)CN(C(=O)CC(F)(F)F)C[C@@H]2C1=O
InChIInChI=1S/C13H15F3N2O4/c1-2-3-17-6-12(11(21)22)7-18(5-8(12)10(17)20)9(19)4-13(14,15)16/h2,8H,1,3-7H2,(H,21,22)/t8-,12+/m1/s1
InChIKeyNTSNMUJBKKCJRQ-PELKAZGASA-N
MW320.27 g/mol
LogP0.50
Rot. Bonds4

About (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133118801) has the molecular formula C13H15F3N2O4 and a molecular weight of 320.27 g/mol. Its IUPAC name is (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133118801
Molecular FormulaC13H15F3N2O4
Molecular Weight320.27 g/mol
Exact Mass320.10
IUPAC Name(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@]2(C(=O)O)CN(C(=O)CC(F)(F)F)C[C@@H]2C1=O
InChIInChI=1S/C13H15F3N2O4/c1-2-3-17-6-12(11(21)22)7-18(5-8(12)10(17)20)9(19)4-13(14,15)16/h2,8H,1,3-7H2,(H,21,22)/t8-,12+/m1/s1
InChIKeyNTSNMUJBKKCJRQ-PELKAZGASA-N
XLogP0.50
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-6-oxo-5-prop-2-enyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56906165
(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3-thiophen-2-ylpropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133139288
(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56896960
(3aS,6aR)-2-(3-cyano-5-fluorobenzoyl)-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133110606
(3aS,6aS)-2-[(4-chlorophenyl)methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70725879
(3aS,6aS)-2-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56913852
(3aS,6aS)-6-oxo-5-prop-2-enyl-2-thieno[2,3-d]pyrimidin-4-yl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70761230
1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
CID 97404169
(3aS,6aR)-5-ethyl-2-[(4-fluorophenyl)methylcarbamoyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133127078
(3aR,6aS)-5-ethyl-6-oxo-2-(2-phenylethylcarbamoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56891921
4-phenyl-7-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131657294
(3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133133742

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133118801) is (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@]2(C(=O)O)CN(C(=O)CC(F)(F)F)C[C@@H]2C1=O.
What is the InChIKey of (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is NTSNMUJBKKCJRQ-PELKAZGASA-N. The full InChI is InChI=1S/C13H15F3N2O4/c1-2-3-17-6-12(11(21)22)7-18(5-8(12)10(17)20)9(19)4-13(14,15)16/h2,8H,1,3-7H2,(H,21,22)/t8-,12+/m1/s1.
What are the key properties of (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 320.27 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133118801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).