tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C22H36N2O3 — CID 154850457

IUPACtert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N2CC3(CCCCC3)C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H36N2O3/c1-21(2,3)27-20(26)24-17-10-6-5-9-16(17)13-18(24)19(25)23-14-22(15-23)11-7-4-8-12-22/h16-18H,4-15H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyDHPUUTJGXHBMEC-BZSNNMDCSA-N
MW376.54 g/mol
LogP4.35
Rot. Bonds1

About tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 154850457) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID154850457
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nametert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N2CC3(CCCCC3)C2)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C22H36N2O3/c1-21(2,3)27-20(26)24-17-10-6-5-9-16(17)13-18(24)19(25)23-14-22(15-23)11-7-4-8-12-22/h16-18H,4-15H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyDHPUUTJGXHBMEC-BZSNNMDCSA-N
XLogP4.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-(chloromethyl) 2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 165439577
tert-butyl (3aS,8aR)-2-(hydroxymethyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrole-1-carboxylate
CID 59465235
tert-butyl (3aS,7aS)-2-methoxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473102
2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 123610046
tert-butyl 2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 68993003
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl 2-formyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 76841055
tert-butyl 7-(cyclohexanecarbonyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 163728766
tert-butyl (1R,3S,5R)-3-[2-(2-oxocyclohexyl)acetyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 162155499
tert-butyl (2R,3aS,7aS)-2-dimethoxyphosphoryl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 53473107
tert-butyl (2S)-2-(diazenylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 136621594
tert-butyl 2-(aminomethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 76656761

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 154850457) is tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)N2CC3(CCCCC3)C2)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is DHPUUTJGXHBMEC-BZSNNMDCSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-21(2,3)27-20(26)24-17-10-6-5-9-16(17)13-18(24)19(25)23-14-22(15-23)11-7-4-8-12-22/h16-18H,4-15H2,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3aS,7aS)-2-(2-azaspiro[3.5]nonane-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 154850457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).