3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate

C28H31NO4 — CID 159996731

IUPAC3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC2Cc3ccccc3C21.O=C1CC2Cc3ccccc3C2C1
InChIInChI=1S/C16H19NO3.C12H12O/c1-16(2,3)20-15(19)17-13(18)9-11-8-10-6-4-5-7-12(10)14(11)17;13-10-6-9-5-8-3-1-2-4-11(8)12(9)7-10/h4-7,11,14H,8-9H2,1-3H3;1-4,9,12H,5-7H2
InChIKeyOHQCEUOYGZYDGQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.37
Rot. Bonds

About 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate

3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate (PubChem CID 159996731) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Name3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate
PubChem CID159996731
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CC2Cc3ccccc3C21.O=C1CC2Cc3ccccc3C2C1
InChIInChI=1S/C16H19NO3.C12H12O/c1-16(2,3)20-15(19)17-13(18)9-11-8-10-6-4-5-7-12(10)14(11)17;13-10-6-9-5-8-3-1-2-4-11(8)12(9)7-10/h4-7,11,14H,8-9H2,1-3H3;1-4,9,12H,5-7H2
InChIKeyOHQCEUOYGZYDGQ-UHFFFAOYSA-N
XLogP5.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3Z)-3-(hydroxymethylidene)-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 67975730
tert-butyl (1aS,6aR)-6,6a-dihydro-1aH-indeno[1,2-b]azirine-1-carboxylate
CID 89059424
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-hydroxy-2,3a,4,8b-tetrahydro-1H-indeno[2,1-b]pyrrole-3-carboxylate
CID 156508831
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl 1-amino-1a,6b-dihydro-1H-cyclopropa[b]indole-2-carboxylate
CID 130870365
tert-butyl 3-[[1-(2-fluorophenyl)-4-methyl-5-oxo-2H-pyrrol-2-yl]oxymethylidene]-2-oxo-4,8b-dihydro-3aH-indeno[1,2-b]pyrrole-1-carboxylate
CID 123928775
tert-butyl 2-oxo-1-(1-phenylethenyl)spiro[3,3a,4,9b-tetrahydrobenzo[g]indole-5,4'-piperidine]-1'-carboxylate
CID 67304357
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
tert-butyl 1-(oxan-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 90880997
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400

Frequently Asked Questions

What is the IUPAC name of 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate?
The IUPAC name of 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate (CID 159996731) is 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate?
The canonical SMILES for 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CC2Cc3ccccc3C21.O=C1CC2Cc3ccccc3C2C1.
What is the InChIKey of 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate?
The InChIKey is OHQCEUOYGZYDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3.C12H12O/c1-16(2,3)20-15(19)17-13(18)9-11-8-10-6-4-5-7-12(10)14(11)17;13-10-6-9-5-8-3-1-2-4-11(8)12(9)7-10/h4-7,11,14H,8-9H2,1-3H3;1-4,9,12H,5-7H2.
What are the key properties of 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate?
3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.37, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,4,8b-tetrahydro-1H-cyclopenta[a]inden-2-one;tert-butyl 2-oxo-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 159996731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).