tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane

C21H31NO4 — CID 143768960

IUPACtert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC2Cc3c(ccc4c3OCO4)CC21
InChIInChI=1S/C19H25NO4.C2H6/c1-19(2,3)24-18(21)20-8-4-5-13-9-14-12(10-15(13)20)6-7-16-17(14)23-11-22-16;1-2/h6-7,13,15H,4-5,8-11H2,1-3H3;1-2H3
InChIKeyFJNSMBMJRMMTJO-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.56
Rot. Bonds

About tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane

tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane (PubChem CID 143768960) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane
PubChem CID143768960
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCCC2Cc3c(ccc4c3OCO4)CC21
InChIInChI=1S/C19H25NO4.C2H6/c1-19(2,3)24-18(21)20-8-4-5-13-9-14-12(10-15(13)20)6-7-16-17(14)23-11-22-16;1-2/h6-7,13,15H,4-5,8-11H2,1-3H3;1-2H3
InChIKeyFJNSMBMJRMMTJO-UHFFFAOYSA-N
XLogP4.56
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(5-formyl-1,3-benzodioxol-4-yl)methyl]pyrrolidine-1-carboxylate
CID 145138519
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
4-[hydroxy-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxylic acid
CID 122456609
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
(4aR)-5,6-dimethoxy-1,2,3,4,4a,9,9a,10-octahydroanthracene;tert-butyl (4aR)-6,7-dimethoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate;6,7-dimethoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline;dihydrochloride
CID 160584816
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
CID 58739337
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 83488482
tert-butyl (4aS,7aS)-6-benzhydryl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 67444592
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
tert-butyl (2S)-2-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 28818782

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane?
The IUPAC name of tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane (CID 143768960) is tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane?
The canonical SMILES for tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCCC2Cc3c(ccc4c3OCO4)CC21.
What is the InChIKey of tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane?
The InChIKey is FJNSMBMJRMMTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4.C2H6/c1-19(2,3)24-18(21)20-8-4-5-13-9-14-12(10-15(13)20)6-7-16-17(14)23-11-22-16;1-2/h6-7,13,15H,4-5,8-11H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane?
tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane has a molecular weight of 361.48 g/mol, XLogP of 4.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6a,8,9,10,10a,11-hexahydro-6H-[1,3]benzodioxolo[7,6-g]quinoline-7-carboxylate;ethane is sourced from PubChem (CID 143768960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).