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

C16H22N2O3S — CID 122557235

IUPAC(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(C(=O)CCCc3cccs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H22N2O3S/c1-17-8-12-9-18(11-16(12,10-17)15(20)21)14(19)6-2-4-13-5-3-7-22-13/h3,5,7,12H,2,4,6,8-11H2,1H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyYNXSODMYGSHNMH-LRDDRELGSA-N
MW322.43 g/mol
LogP1.55
Rot. Bonds5

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

(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 122557235) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID122557235
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@H]2CN(C(=O)CCCc3cccs3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H22N2O3S/c1-17-8-12-9-18(11-16(12,10-17)15(20)21)14(19)6-2-4-13-5-3-7-22-13/h3,5,7,12H,2,4,6,8-11H2,1H3,(H,20,21)/t12-,16-/m0/s1
InChIKeyYNXSODMYGSHNMH-LRDDRELGSA-N
XLogP1.55
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 114781333
4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
1-[(3aS,9bS)-3a-(hydroxymethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2-yl]-4-thiophen-2-ylbutan-1-one
CID 72849704
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 122557235) is (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN1C[C@H]2CN(C(=O)CCCc3cccs3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is YNXSODMYGSHNMH-LRDDRELGSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-17-8-12-9-18(11-16(12,10-17)15(20)21)14(19)6-2-4-13-5-3-7-22-13/h3,5,7,12H,2,4,6,8-11H2,1H3,(H,20,21)/t12-,16-/m0/s1.
What are the key properties of (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 322.43 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-methyl-5-(4-thiophen-2-ylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122557235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).