tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate

C16H20N2O3 — CID 69056606

IUPACtert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2NC(=O)c3ccccc3C2C1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-8-12-10-6-4-5-7-11(10)14(19)17-13(12)9-18/h4-7,12-13H,8-9H2,1-3H3,(H,17,19)
InChIKeyLJINFLYUSOVTHB-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.13
Rot. Bonds

About tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate

tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate (PubChem CID 69056606) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
PubChem CID69056606
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nametert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2NC(=O)c3ccccc3C2C1
InChIInChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-8-12-10-6-4-5-7-11(10)14(19)17-13(12)9-18/h4-7,12-13H,8-9H2,1-3H3,(H,17,19)
InChIKeyLJINFLYUSOVTHB-UHFFFAOYSA-N
XLogP2.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69055020
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056670
tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 90726340
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl (3S)-3-amino-4-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 67135442
tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
(3R,4S)-4-(2-hydroxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylate
CID 156593985
tert-butyl (3aS,9bS)-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole-2-carboxylate
CID 165145719
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate (CID 69056606) is tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CC2NC(=O)c3ccccc3C2C1.
What is the InChIKey of tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The InChIKey is LJINFLYUSOVTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,3)21-15(20)18-8-12-10-6-4-5-7-11(10)14(19)17-13(12)9-18/h4-7,12-13H,8-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 69056606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).