(3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H21N3O5 — CID 56911844

IUPAC(3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21N3O5/c1-9-13(10(2)25-18-9)15(22)20-6-12-14(21)19(5-11-3-4-11)7-17(12,8-20)16(23)24/h11-12H,3-8H2,1-2H3,(H,23,24)/t12-,17+/m0/s1
InChIKeyZAMKZEHGFLMKKY-YVEFUNNKSA-N
MW347.37 g/mol
LogP0.69
Rot. Bonds4

About (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56911844) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56911844
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1noc(C)c1C(=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H21N3O5/c1-9-13(10(2)25-18-9)15(22)20-6-12-14(21)19(5-11-3-4-11)7-17(12,8-20)16(23)24/h11-12H,3-8H2,1-2H3,(H,23,24)/t12-,17+/m0/s1
InChIKeyZAMKZEHGFLMKKY-YVEFUNNKSA-N
XLogP0.69
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-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 (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56911844) is (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1noc(C)c1C(=O)N1C[C@H]2C(=O)N(CC3CC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is ZAMKZEHGFLMKKY-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-9-13(10(2)25-18-9)15(22)20-6-12-14(21)19(5-11-3-4-11)7-17(12,8-20)16(23)24/h11-12H,3-8H2,1-2H3,(H,23,24)/t12-,17+/m0/s1.
What are the key properties of (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(cyclopropylmethyl)-2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-oxo-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56911844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).