(3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H24N2O4 — CID 56907159

IUPAC(3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C/C=C/c3ccccc3OC)C[C@H]2C1=O
InChIInChI=1S/C19H24N2O4/c1-3-21-13-19(18(23)24)12-20(11-15(19)17(21)22)10-6-8-14-7-4-5-9-16(14)25-2/h4-9,15H,3,10-13H2,1-2H3,(H,23,24)/b8-6+/t15-,19-/m0/s1
InChIKeyJUVGCDJQGDITMG-DGOSOICDSA-N
MW344.41 g/mol
LogP1.57
Rot. Bonds6

About (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56907159) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56907159
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C/C=C/c3ccccc3OC)C[C@H]2C1=O
InChIInChI=1S/C19H24N2O4/c1-3-21-13-19(18(23)24)12-20(11-15(19)17(21)22)10-6-8-14-7-4-5-9-16(14)25-2/h4-9,15H,3,10-13H2,1-2H3,(H,23,24)/b8-6+/t15-,19-/m0/s1
InChIKeyJUVGCDJQGDITMG-DGOSOICDSA-N
XLogP1.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methylpiperazine-2-carboxylic acid
CID 56704200
(Z)-but-2-enedioic acid;2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1,3-dihydroisoindole
CID 70616396
(3S,4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045430
(9aR)-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-8-methyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95140890
methyl 3-fluoro-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]pyrrolidine-3-carboxylate
CID 84594370
(3S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidine-3-carboxamide
CID 30981483
(3aS,6aS)-5-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56906079
1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120781433
4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
CID 75439448
(3S,4S)-3-(hydroxymethyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 157011117
4-(2-methoxyphenyl)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperidin-4-ol
CID 46966006
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56907159) is (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@@]2(C(=O)O)CN(C/C=C/c3ccccc3OC)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JUVGCDJQGDITMG-DGOSOICDSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-3-21-13-19(18(23)24)12-20(11-15(19)17(21)22)10-6-8-14-7-4-5-9-16(14)25-2/h4-9,15H,3,10-13H2,1-2H3,(H,23,24)/b8-6+/t15-,19-/m0/s1.
What are the key properties of (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 344.41 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-ethyl-2-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56907159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).