tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

C13H21NO3 — CID 86334648

IUPACtert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyGRNSGJOKGICXGO-ZJUUUORDSA-N
MW239.31 g/mol
LogP2.37
Rot. Bonds

About tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate

tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (PubChem CID 86334648) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
PubChem CID86334648
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1
InChIKeyGRNSGJOKGICXGO-ZJUUUORDSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethylpropyl (3aS,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 67232929
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl 2-(2,6-dioxocyclohexyl)piperidine-1-carboxylate
CID 103845860
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
propyl 4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 67173352
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl 2-(8-oxospiro[4.5]decan-9-yl)pyrrolidine-1-carboxylate
CID 104978890
tert-butyl 5-oxo-2,3,4,4a,6,7,8,8a-octahydro-1,7-naphthyridine-1-carboxylate
CID 83671533
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl 6-oxo-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepine-1-carboxylate
CID 102236237
tert-butyl 2-(3-oxocyclopentyl)pyrrolidine-1-carboxylate
CID 139022722
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate (CID 86334648) is tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
The InChIKey is GRNSGJOKGICXGO-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-8-7-9-10(14)5-4-6-11(9)15/h9-10H,4-8H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate?
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate has a molecular weight of 239.31 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate is sourced from PubChem (CID 86334648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).