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

C17H24N2O3 — CID 97458660

IUPAC(3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccc(OC)cc1
InChIInChI=1S/C17H24N2O3/c1-21-10-9-19-15-7-8-18(16(15)11-17(19)20)12-13-3-5-14(22-2)6-4-13/h3-6,15-16H,7-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyZUQLXIZWLHPRFF-CVEARBPZSA-N
MW304.39 g/mol
LogP1.52
Rot. Bonds6

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

(3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97458660) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97458660
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccc(OC)cc1
InChIInChI=1S/C17H24N2O3/c1-21-10-9-19-15-7-8-18(16(15)11-17(19)20)12-13-3-5-14(22-2)6-4-13/h3-6,15-16H,7-12H2,1-2H3/t15-,16+/m1/s1
InChIKeyZUQLXIZWLHPRFF-CVEARBPZSA-N
XLogP1.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97458660) is (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COCCN1C(=O)C[C@H]2[C@H]1CCN2Cc1ccc(OC)cc1.
What is the InChIKey of (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is ZUQLXIZWLHPRFF-CVEARBPZSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-21-10-9-19-15-7-8-18(16(15)11-17(19)20)12-13-3-5-14(22-2)6-4-13/h3-6,15-16H,7-12H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 304.39 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97458660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).