tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate

C16H19ClN2O3 — CID 69055020

IUPACtert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2NC(=O)c3c(Cl)cccc3[C@@H]2C1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(21)19-7-10-9-5-4-6-11(17)13(9)14(20)18-12(10)8-19/h4-6,10,12H,7-8H2,1-3H3,(H,18,20)/t10-,12+/m0/s1
InChIKeyGAIYCJJGZQGCIL-CMPLNLGQSA-N
MW322.79 g/mol
LogP2.79
Rot. Bonds

About tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate

tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate (PubChem CID 69055020) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
PubChem CID69055020
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nametert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2NC(=O)c3c(Cl)cccc3[C@@H]2C1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(21)19-7-10-9-5-4-6-11(17)13(9)14(20)18-12(10)8-19/h4-6,10,12H,7-8H2,1-3H3,(H,18,20)/t10-,12+/m0/s1
InChIKeyGAIYCJJGZQGCIL-CMPLNLGQSA-N
XLogP2.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aS,9bR)-6-chloro-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 (3aR,9bR)-5-oxo-6-(trifluoromethyl)-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056670
tert-butyl 5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 69056606
tert-butyl (3S,4R)-3-(bromomethyl)-4-(2,3-dichlorophenyl)pyrrolidine-1-carboxylate
CID 57372185
tert-butyl (3R,4R)-3-(aminomethyl)-4-(2-chlorophenyl)pyrrolidine-1-carboxylate
CID 57364966
(3R,4R)-4-(2-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51418510
tert-butyl (3S,4R)-3-amino-4-(3-chloro-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 170904436
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl 3-(2,3-dichloroanilino)azetidine-1-carboxylate
CID 63422241
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777
tert-butyl 5-penta-1,3-dienyl-1,3,3a,4,5,9b-hexahydropyrrolo[3,4-c]isoquinoline-2-carboxylate
CID 90726340
tert-butyl (3aR,4R,8bR)-4-amino-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrole-2-carboxylate
CID 71305255
tert-butyl 3-(2,4,6-trichloroanilino)azetidine-1-carboxylate
CID 63425385

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate (CID 69055020) is tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2NC(=O)c3c(Cl)cccc3[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
The InChIKey is GAIYCJJGZQGCIL-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(21)19-7-10-9-5-4-6-11(17)13(9)14(20)18-12(10)8-19/h4-6,10,12H,7-8H2,1-3H3,(H,18,20)/t10-,12+/m0/s1.
What are the key properties of tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate?
tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,9bR)-6-chloro-5-oxo-3,3a,4,9b-tetrahydro-1H-pyrrolo[3,4-c]isoquinoline-2-carboxylate is sourced from PubChem (CID 69055020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).