tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

C17H23NO2 — CID 135058963

IUPACtert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4,6,8,10,13,15H,5,7,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyGSWOQJZYPPYENG-ZFWWWQNUSA-N
MW273.38 g/mol
LogP4.47
Rot. Bonds

About tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate

tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (PubChem CID 135058963) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
PubChem CID135058963
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4,6,8,10,13,15H,5,7,9,11H2,1-3H3/t13-,15-/m0/s1
InChIKeyGSWOQJZYPPYENG-ZFWWWQNUSA-N
XLogP4.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-Dihydro-1H-indol-1-yl)ethan-1-one
CID 27673
1-(2-methyl-2,3-dihydro-1H-indol-1-yl)ethan-1-one
CID 4308221
Spiro(cyclopentane-1,3'-indoline), 1'-acetyl-
CID 3039209
tert-butyl N-(2-(2,3-dihydro-1H-indol-3-yl)ethyl)carbamate
CID 394091
Methyl 2,3-dihydro-1H-indole-1-carboxylate
CID 690083
tert-Butyl indoline-1-carboxylate
CID 3663954
1-(2,3-dihydro-1H-indol-1-yl)-3-phenylbutan-1-one
CID 2914368
1-[2-(2-phenylethyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]propan-1-one
CID 12362471
1H-Pyrido(4,3-b)indole, 2,3,4,4a-alpha,5,9b-alpha-hexahydro-2-phenethyl-5-propionyl-
CID 3046356
1-[(2S,3R)-2,3-dimethyl-2,3-dihydroindol-1-yl]ethanone
CID 42628253
methyl 5,11-dimethyl-1,5a,6,10b-tetrahydro-2H-pyrido[4,3-b]carbazole-2-carboxylate
CID 370277
1-[(2R)-2-propyl-2,3-dihydroindol-1-yl]ethanone
CID 42601239

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The IUPAC name of tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate (CID 135058963) is tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate.
What is the SMILES notation for tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The canonical SMILES for tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
The InChIKey is GSWOQJZYPPYENG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-14-10-6-4-8-12(14)13-9-5-7-11-15(13)18/h4,6,8,10,13,15H,5,7,9,11H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate?
tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 4.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,9aS)-1,2,3,4,4a,9a-hexahydrocarbazole-9-carboxylate is sourced from PubChem (CID 135058963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).