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

C12H21N3O4 — CID 146120003

IUPAC(3S,3aS,6aS)-3-methoxy-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](OC)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C12H21N3O4/c1-14-9-7-15(12(17)13-4-5-18-2)6-8(9)10(19-3)11(14)16/h8-10H,4-7H2,1-3H3,(H,13,17)/t8-,9+,10-/m0/s1
InChIKeyAXKLMIUWLMJXPB-AEJSXWLSSA-N
MW271.32 g/mol
LogP-0.87
Rot. Bonds4

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

(3S,3aS,6aS)-3-methoxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (PubChem CID 146120003) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3S,3aS,6aS)-3-methoxy-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-methoxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
PubChem CID146120003
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(3S,3aS,6aS)-3-methoxy-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](OC)C(=O)N(C)[C@@H]2C1
InChIInChI=1S/C12H21N3O4/c1-14-9-7-15(12(17)13-4-5-18-2)6-8(9)10(19-3)11(14)16/h8-10H,4-7H2,1-3H3,(H,13,17)/t8-,9+,10-/m0/s1
InChIKeyAXKLMIUWLMJXPB-AEJSXWLSSA-N
XLogP-0.87
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
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-methoxy-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-methoxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (CID 146120003) is (3S,3aS,6aS)-3-methoxy-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-methoxy-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-methoxy-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](OC)C(=O)N(C)[C@@H]2C1.
What is the InChIKey of (3S,3aS,6aS)-3-methoxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The InChIKey is AXKLMIUWLMJXPB-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-14-9-7-15(12(17)13-4-5-18-2)6-8(9)10(19-3)11(14)16/h8-10H,4-7H2,1-3H3,(H,13,17)/t8-,9+,10-/m0/s1.
What are the key properties of (3S,3aS,6aS)-3-methoxy-N-(2-methoxyethyl)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
(3S,3aS,6aS)-3-methoxy-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 271.32 g/mol, XLogP of -0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-3-methoxy-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 146120003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).