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

C17H20N2O3 — CID 70248030

IUPACbenzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@@]12CC(=O)N[C@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-2-9-17-11-15(20)18-14(17)8-10-19(17)16(21)22-12-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,18,20)/t14-,17+/m0/s1
InChIKeyMHTLCDHSXPJWCL-WMLDXEAASA-N
MW300.36 g/mol
LogP2.23
Rot. Bonds4

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

benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 70248030) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID70248030
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namebenzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@@]12CC(=O)N[C@H]1CCN2C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-2-9-17-11-15(20)18-14(17)8-10-19(17)16(21)22-12-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,18,20)/t14-,17+/m0/s1
InChIKeyMHTLCDHSXPJWCL-WMLDXEAASA-N
XLogP2.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

benzyl 5-oxo-6a-propan-2-yl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 70293165
benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 139725978
benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
CID 71214902
benzyl 4-[(4R)-2-oxo-1,3-oxazolidine-4-carbonyl]piperazine-1-carboxylate
CID 166253195
1-O-benzyl 2-O-methyl 2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 10709551
benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 23626667
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
1-O-benzyl 2-O-methyl (2R,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793117
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 8-hydroxy-8-prop-2-enylcyclopentadecane-1-carboxylate
CID 118601136
1-O-benzyl 4-O-ethyl 3-oxo-4-prop-2-enylpiperidine-1,4-dicarboxylate
CID 118960435

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 70248030) is benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is C=CC[C@@]12CC(=O)N[C@H]1CCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is MHTLCDHSXPJWCL-WMLDXEAASA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-9-17-11-15(20)18-14(17)8-10-19(17)16(21)22-12-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,18,20)/t14-,17+/m0/s1.
What are the key properties of benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 70248030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).