(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid

C12H12F3NO4 — CID 51893081

IUPAC(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
SMILESC[C@H]1C=C[C@H]2C(=O)N(CC(F)(F)F)C(=O)[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-5-2-3-6-8(7(5)11(19)20)10(18)16(9(6)17)4-12(13,14)15/h2-3,5-8H,4H2,1H3,(H,19,20)/t5-,6+,7+,8-/m0/s1
InChIKeyWOCMPGNCIWTDFK-OSMVPFSASA-N
MW291.23 g/mol
LogP1.06
Rot. Bonds2

About (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid

(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid (PubChem CID 51893081) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
PubChem CID51893081
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
SMILESC[C@H]1C=C[C@H]2C(=O)N(CC(F)(F)F)C(=O)[C@@H]2[C@@H]1C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-5-2-3-6-8(7(5)11(19)20)10(18)16(9(6)17)4-12(13,14)15/h2-3,5-8H,4H2,1H3,(H,19,20)/t5-,6+,7+,8-/m0/s1
InChIKeyWOCMPGNCIWTDFK-OSMVPFSASA-N
XLogP1.06
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792356
5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792453
2-Ethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 131856954
(3aS,4R,5R,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 51893079
6-[Methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60891176
(3aS,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477378
(3aS,4R,5S,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 93477379
(1S,6R)-6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962065
(1S,6R)-6-[2,2-difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962743
6-[2,2-Difluoroethyl(methyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 116314336
(3aS,4S,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710509
(3aR,4R,5R,7aS)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid
CID 124710510

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
The IUPAC name of (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid (CID 51893081) is (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid.
What is the SMILES notation for (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
The canonical SMILES for (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid is C[C@H]1C=C[C@H]2C(=O)N(CC(F)(F)F)C(=O)[C@@H]2[C@@H]1C(=O)O.
What is the InChIKey of (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
The InChIKey is WOCMPGNCIWTDFK-OSMVPFSASA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-5-2-3-6-8(7(5)11(19)20)10(18)16(9(6)17)4-12(13,14)15/h2-3,5-8H,4H2,1H3,(H,19,20)/t5-,6+,7+,8-/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid?
(3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-5-methyl-1,3-dioxo-2-(2,2,2-trifluoroethyl)-3a,4,5,7a-tetrahydroisoindole-4-carboxylic acid is sourced from PubChem (CID 51893081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).