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

C18H20N2O4 — CID 73345260

IUPACbenzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C18H20N2O4/c1-2-6-14-16-15(20(12-21)17(14)22)9-10-19(16)18(23)24-11-13-7-4-3-5-8-13/h2-5,7-8,12,14-16H,1,6,9-11H2/t14-,15+,16-/m1/s1
InChIKeySVIKDWFCKHXZPU-OWCLPIDISA-N
MW328.37 g/mol
LogP1.96
Rot. Bonds5

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

benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 73345260) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID73345260
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Namebenzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C18H20N2O4/c1-2-6-14-16-15(20(12-21)17(14)22)9-10-19(16)18(23)24-11-13-7-4-3-5-8-13/h2-5,7-8,12,14-16H,1,6,9-11H2/t14-,15+,16-/m1/s1
InChIKeySVIKDWFCKHXZPU-OWCLPIDISA-N
XLogP1.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 73345260) is benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is C=CC[C@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12.
What is the InChIKey of benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is SVIKDWFCKHXZPU-OWCLPIDISA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-6-14-16-15(20(12-21)17(14)22)9-10-19(16)18(23)24-11-13-7-4-3-5-8-13/h2-5,7-8,12,14-16H,1,6,9-11H2/t14-,15+,16-/m1/s1.
What are the key properties of benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6R,6aR)-4-formyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 73345260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).