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

C16H21N3O5 — CID 56908456

IUPAC(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C(=O)Cc3c(C)noc3C)C[C@H]2C1=O
InChIInChI=1S/C16H21N3O5/c1-4-18-7-16(15(22)23)8-19(6-12(16)14(18)21)13(20)5-11-9(2)17-24-10(11)3/h12H,4-8H2,1-3H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyDZYPGICJCAJHST-BLLLJJGKSA-N
MW335.36 g/mol
LogP0.23
Rot. Bonds4

About (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-5-ethyl-6-oxo-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]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56908456) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-5-ethyl-6-oxo-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]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56908456
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name(3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@@]2(C(=O)O)CN(C(=O)Cc3c(C)noc3C)C[C@H]2C1=O
InChIInChI=1S/C16H21N3O5/c1-4-18-7-16(15(22)23)8-19(6-12(16)14(18)21)13(20)5-11-9(2)17-24-10(11)3/h12H,4-8H2,1-3H3,(H,22,23)/t12-,16+/m0/s1
InChIKeyDZYPGICJCAJHST-BLLLJJGKSA-N
XLogP0.23
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-5-ethyl-6-oxo-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]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56908456) is (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-5-ethyl-6-oxo-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]-5-ethyl-6-oxo-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]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[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]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DZYPGICJCAJHST-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-4-18-7-16(15(22)23)8-19(6-12(16)14(18)21)13(20)5-11-9(2)17-24-10(11)3/h12H,4-8H2,1-3H3,(H,22,23)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aS)-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-5-ethyl-6-oxo-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]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 0.23, 4 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]-5-ethyl-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56908456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).