(3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

C11H19N3O4 — CID 146119688

IUPAC(3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCOCCNC(=O)N1C[C@@H]2[C@H](O)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C11H19N3O4/c1-13-8-6-14(11(17)12-3-4-18-2)5-7(8)9(15)10(13)16/h7-9,15H,3-6H2,1-2H3,(H,12,17)/t7-,8+,9-/m0/s1
InChIKeyDIHNETMXSCVUOJ-YIZRAAEISA-N
MW257.29 g/mol
LogP-1.52
Rot. Bonds3

About (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

(3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (PubChem CID 146119688) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
PubChem CID146119688
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name(3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCOCCNC(=O)N1C[C@@H]2[C@H](O)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C11H19N3O4/c1-13-8-6-14(11(17)12-3-4-18-2)5-7(8)9(15)10(13)16/h7-9,15H,3-6H2,1-2H3,(H,12,17)/t7-,8+,9-/m0/s1
InChIKeyDIHNETMXSCVUOJ-YIZRAAEISA-N
XLogP-1.52
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The IUPAC name of (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (CID 146119688) is (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is COCCNC(=O)N1C[C@@H]2[C@H](O)C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The InChIKey is DIHNETMXSCVUOJ-YIZRAAEISA-N. The full InChI is InChI=1S/C11H19N3O4/c1-13-8-6-14(11(17)12-3-4-18-2)5-7(8)9(15)10(13)16/h7-9,15H,3-6H2,1-2H3,(H,12,17)/t7-,8+,9-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
(3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide has a molecular weight of 257.29 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-hydroxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146119688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).