tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate

C16H19NO3 — CID 124704137

IUPACtert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(=O)c3ccccc3[C@@H]2C1
InChIInChI=1S/C16H19NO3/c1-16(2,3)20-15(19)17-8-12-10-6-4-5-7-11(10)14(18)13(12)9-17/h4-7,12-13H,8-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyJKZDTRIMZKHSOR-QWHCGFSZSA-N
MW273.33 g/mol
LogP2.83
Rot. Bonds

About tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate

tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate (PubChem CID 124704137) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
PubChem CID124704137
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nametert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C(=O)c3ccccc3[C@@H]2C1
InChIInChI=1S/C16H19NO3/c1-16(2,3)20-15(19)17-8-12-10-6-4-5-7-11(10)14(18)13(12)9-17/h4-7,12-13H,8-9H2,1-3H3/t12-,13+/m0/s1
InChIKeyJKZDTRIMZKHSOR-QWHCGFSZSA-N
XLogP2.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate (CID 124704137) is tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C(=O)c3ccccc3[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
The InChIKey is JKZDTRIMZKHSOR-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,3)20-15(19)17-8-12-10-6-4-5-7-11(10)14(18)13(12)9-17/h4-7,12-13H,8-9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate?
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate is sourced from PubChem (CID 124704137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).