tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C15H25NO4 — CID 99936576

IUPACtert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2[C@@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4/h11-13H,5-9H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyXAQGVQBGKDMCCK-YNEHKIRRSA-N
MW283.37 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 99936576) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID99936576
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)O[C@@H]1CCC[C@@H]2[C@@H]1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO4/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4/h11-13H,5-9H2,1-4H3/t11-,12+,13+/m0/s1
InChIKeyXAQGVQBGKDMCCK-YNEHKIRRSA-N
XLogP2.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,4R,7aS)-4-cyano-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 130889436
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
CID 139572753
tert-butyl (1R,5R,6S)-6-hydroxy-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 131017793
tert-butyl (2S)-2-[(1R,2S)-2-aminocyclohexyl]pyrrolidine-1-carboxylate
CID 97159702
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl 2-cyclohexylpiperidine-1-carboxylate
CID 164666573
tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
CID 58739361
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86332351
(2R,3R)-3-cyclobutyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337811
tert-butyl (3aR,7aS)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate
CID 86334648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 99936576) is tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(=O)O[C@@H]1CCC[C@@H]2[C@@H]1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is XAQGVQBGKDMCCK-YNEHKIRRSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10(17)19-13-7-5-6-12-11(13)8-9-16(12)14(18)20-15(2,3)4/h11-13H,5-9H2,1-4H3/t11-,12+,13+/m0/s1.
What are the key properties of tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 99936576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).