tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

C19H28N2O3 — CID 123601530

IUPACtert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCN(C)C=C1C(=O)N(C(=O)OC(C)(C)C)C2C3=CCCCC3CC12
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-16-13-9-7-6-8-12(13)10-14(16)15(17(21)22)11-20(4)5/h9,11-12,14,16H,6-8,10H2,1-5H3
InChIKeyYAHWZIORELDDTE-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate

tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 123601530) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
PubChem CID123601530
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
SMILESCN(C)C=C1C(=O)N(C(=O)OC(C)(C)C)C2C3=CCCCC3CC12
InChIInChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-16-13-9-7-6-8-12(13)10-14(16)15(17(21)22)11-20(4)5/h9,11-12,14,16H,6-8,10H2,1-5H3
InChIKeyYAHWZIORELDDTE-UHFFFAOYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate (CID 123601530) is tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is CN(C)C=C1C(=O)N(C(=O)OC(C)(C)C)C2C3=CCCCC3CC12.
What is the InChIKey of tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
The InChIKey is YAHWZIORELDDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)24-18(23)21-16-13-9-7-6-8-12(13)10-14(16)15(17(21)22)11-20(4)5/h9,11-12,14,16H,6-8,10H2,1-5H3.
What are the key properties of tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate?
tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 332.44 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(dimethylaminomethylidene)-2-oxo-4,4a,5,6,7,8b-hexahydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 123601530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).