(3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H23FN2O3 — CID 164635918

IUPAC(3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(C(=O)Cc3ccc(C)c(F)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23FN2O3/c1-3-6-21-9-15-10-22(12-19(15,11-21)18(24)25)17(23)8-14-5-4-13(2)16(20)7-14/h3-5,7,15H,1,6,8-12H2,2H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyOPLIGLJAGHXWLC-KXBFYZLASA-N
MW346.40 g/mol
LogP1.71
Rot. Bonds5

About (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 164635918) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID164635918
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(C(=O)Cc3ccc(C)c(F)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H23FN2O3/c1-3-6-21-9-15-10-22(12-19(15,11-21)18(24)25)17(23)8-14-5-4-13(2)16(20)7-14/h3-5,7,15H,1,6,8-12H2,2H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyOPLIGLJAGHXWLC-KXBFYZLASA-N
XLogP1.71
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.71
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

(3aS*,6aS*)-2-(cyclopropylmethyl)-5-(2,3-difluoro-4-methylbenzyl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 70714747
(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994
1-[3-(4-Fluorophenyl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 71830200
(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72892796
(3S*,4S*)-1-[3-(4-fluorophenyl)propanoyl]-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72907793
(3S*,4S*)-4-isopropyl-1-[(1-phenylcyclopropyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72916943
methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 16667836
(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668443
(3aS*,6aS*)-2-cyclopentyl-5-(4-methylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72839845
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-(3,5-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842134
(3aS*,6aS*)-2-cyclopentyl-5-(2-fluorobenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72874978
(3aS*,6aS*)-2-acetyl-5-(4-isobutylbenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72879493

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 164635918) is (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@H]2CN(C(=O)Cc3ccc(C)c(F)c3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is OPLIGLJAGHXWLC-KXBFYZLASA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-3-6-21-9-15-10-22(12-19(15,11-21)18(24)25)17(23)8-14-5-4-13(2)16(20)7-14/h3-5,7,15H,1,6,8-12H2,2H3,(H,24,25)/t15-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 346.40 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[2-(3-fluoro-4-methylphenyl)acetyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 164635918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).