tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

C15H25NO3 — CID 118332034

IUPACtert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)C1CC2CCCCC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-10(17)13-9-11-7-5-6-8-12(11)16(13)14(18)19-15(2,3)4/h11-13H,5-9H2,1-4H3
InChIKeyOFTRZQOOABHCMC-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.14
Rot. Bonds1

About tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate

tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (PubChem CID 118332034) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
PubChem CID118332034
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
SMILESCC(=O)C1CC2CCCCC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-10(17)13-9-11-7-5-6-8-12(11)16(13)14(18)19-15(2,3)4/h11-13H,5-9H2,1-4H3
InChIKeyOFTRZQOOABHCMC-UHFFFAOYSA-N
XLogP3.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate (CID 118332034) is tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is CC(=O)C1CC2CCCCC2N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
The InChIKey is OFTRZQOOABHCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(17)13-9-11-7-5-6-8-12(11)16(13)14(18)19-15(2,3)4/h11-13H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate?
tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate is sourced from PubChem (CID 118332034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).