(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H23N3O5 — CID 56906661

IUPAC(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@@]2(C(=O)O)CN(C(=O)Cc3c(C)noc3C)C[C@H]2C1=O
InChIInChI=1S/C17H23N3O5/c1-4-5-19-8-17(16(23)24)9-20(7-13(17)15(19)22)14(21)6-12-10(2)18-25-11(12)3/h13H,4-9H2,1-3H3,(H,23,24)/t13-,17+/m0/s1
InChIKeyGKWOPGMGPBGAOS-SUMWQHHRSA-N
MW349.39 g/mol
LogP0.62
Rot. Bonds5

About (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56906661) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56906661
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCN1C[C@@]2(C(=O)O)CN(C(=O)Cc3c(C)noc3C)C[C@H]2C1=O
InChIInChI=1S/C17H23N3O5/c1-4-5-19-8-17(16(23)24)9-20(7-13(17)15(19)22)14(21)6-12-10(2)18-25-11(12)3/h13H,4-9H2,1-3H3,(H,23,24)/t13-,17+/m0/s1
InChIKeyGKWOPGMGPBGAOS-SUMWQHHRSA-N
XLogP0.62
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56906661) is (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCN1C[C@@]2(C(=O)O)CN(C(=O)Cc3c(C)noc3C)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GKWOPGMGPBGAOS-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-4-5-19-8-17(16(23)24)9-20(7-13(17)15(19)22)14(21)6-12-10(2)18-25-11(12)3/h13H,4-9H2,1-3H3,(H,23,24)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-6-oxo-5-propyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56906661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).