tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene

C22H33NO5 — CID 170747378

IUPACtert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
SMILESCN1CCC2CCC(OC(=O)OC(C)(C)C)=CC21.COc1ccccc1OC
InChIInChI=1S/C14H23NO3.C8H10O2/c1-14(2,3)18-13(16)17-11-6-5-10-7-8-15(4)12(10)9-11;1-9-7-5-3-4-6-8(7)10-2/h9-10,12H,5-8H2,1-4H3;3-6H,1-2H3
InChIKeyQSUHRENIZGGMEY-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.64
Rot. Bonds3

About tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene

tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene (PubChem CID 170747378) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene.

Molecular Properties

Compound Nametert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
PubChem CID170747378
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nametert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene
SMILESCN1CCC2CCC(OC(=O)OC(C)(C)C)=CC21.COc1ccccc1OC
InChIInChI=1S/C14H23NO3.C8H10O2/c1-14(2,3)18-13(16)17-11-6-5-10-7-8-15(4)12(10)9-11;1-9-7-5-3-4-6-8(7)10-2/h9-10,12H,5-8H2,1-4H3;3-6H,1-2H3
InChIKeyQSUHRENIZGGMEY-UHFFFAOYSA-N
XLogP4.64
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) N,N-dimethylcarbamate
CID 170747098
1,2-dimethoxybenzene;(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) dihydrogen phosphite
CID 170747084
1,2-dimethoxybenzene;[(1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl)oxy-(propan-2-yloxycarbonyloxymethoxymethoxy)phosphoryl]oxymethoxymethyl propan-2-yl carbonate;molecular hydrogen
CID 170747254
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
[1-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide
CID 18978767
methyl 1-methyl-2,3,3a,4,5,10c-hexahydropyrrolo[3,2-c]carbazole-6-carboxylate
CID 102085932
1,2-dimethoxybenzene;methane;(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl) N-methyl-N-phenylcarbamate
CID 170747362
1,2-dimethoxybenzene;7-ethyl-1,7-dimethyl-2,3,3a,4,5,7a-hexahydroindol-6-one
CID 171567506
1-O-tert-butyl 4-O-[4-[(2-methoxybenzoyl)amino]phenyl] piperidine-1,4-dicarboxylate
CID 46635792
1,2-dimethoxybenzene;[2,2-dimethylpropanoyloxymethoxy-[(1-methyl-2,3,3a,4,7,7a-hexahydroindol-6-yl)oxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate;molecular hydrogen
CID 170747365
phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 88581968

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene?
The IUPAC name of tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene (CID 170747378) is tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene.
What is the SMILES notation for tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene?
The canonical SMILES for tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene is CN1CCC2CCC(OC(=O)OC(C)(C)C)=CC21.COc1ccccc1OC.
What is the InChIKey of tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene?
The InChIKey is QSUHRENIZGGMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3.C8H10O2/c1-14(2,3)18-13(16)17-11-6-5-10-7-8-15(4)12(10)9-11;1-9-7-5-3-4-6-8(7)10-2/h9-10,12H,5-8H2,1-4H3;3-6H,1-2H3.
What are the key properties of tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene?
tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene has a molecular weight of 391.51 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1-methyl-2,3,3a,4,5,7a-hexahydroindol-6-yl) carbonate;1,2-dimethoxybenzene is sourced from PubChem (CID 170747378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).