(3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C14H19N3O3 — CID 97386318

IUPAC(3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccc[nH]1
InChIInChI=1S/C14H19N3O3/c1-20-8-7-16-11-4-6-17(12(11)9-13(16)18)14(19)10-3-2-5-15-10/h2-3,5,11-12,15H,4,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyBMQMUERCKUXYDA-NEPJUHHUSA-N
MW277.32 g/mol
LogP0.48
Rot. Bonds4

About (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97386318) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97386318
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccc[nH]1
InChIInChI=1S/C14H19N3O3/c1-20-8-7-16-11-4-6-17(12(11)9-13(16)18)14(19)10-3-2-5-15-10/h2-3,5,11-12,15H,4,6-9H2,1H3/t11-,12+/m1/s1
InChIKeyBMQMUERCKUXYDA-NEPJUHHUSA-N
XLogP0.48
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97386318) is (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COCCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccc[nH]1.
What is the InChIKey of (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is BMQMUERCKUXYDA-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-8-7-16-11-4-6-17(12(11)9-13(16)18)14(19)10-3-2-5-15-10/h2-3,5,11-12,15H,4,6-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 277.32 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(2-methoxyethyl)-1-(1H-pyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97386318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).