1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

C20H24N2O5 — CID 73345258

IUPAC1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESC=CC[C@H]1C(=O)N(C(=O)OCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C20H24N2O5/c1-3-8-15-17-16(22(18(15)23)20(25)26-4-2)11-12-21(17)19(24)27-13-14-9-6-5-7-10-14/h3,5-7,9-10,15-17H,1,4,8,11-13H2,2H3/t15-,16+,17-/m1/s1
InChIKeyVZFPSZPDASAREK-IXDOHACOSA-N
MW372.42 g/mol
LogP2.96
Rot. Bonds5

About 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 73345258) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
PubChem CID73345258
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESC=CC[C@H]1C(=O)N(C(=O)OCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C20H24N2O5/c1-3-8-15-17-16(22(18(15)23)20(25)26-4-2)11-12-21(17)19(24)27-13-14-9-6-5-7-10-14/h3,5-7,9-10,15-17H,1,4,8,11-13H2,2H3/t15-,16+,17-/m1/s1
InChIKeyVZFPSZPDASAREK-IXDOHACOSA-N
XLogP2.96
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 73345258) is 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is C=CC[C@H]1C(=O)N(C(=O)OCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12.
What is the InChIKey of 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The InChIKey is VZFPSZPDASAREK-IXDOHACOSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-3-8-15-17-16(22(18(15)23)20(25)26-4-2)11-12-21(17)19(24)27-13-14-9-6-5-7-10-14/h3,5-7,9-10,15-17H,1,4,8,11-13H2,2H3/t15-,16+,17-/m1/s1.
What are the key properties of 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-ethyl (3aS,6R,6aR)-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 73345258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).