tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate

C14H23NO3 — CID 83488456

IUPACtert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCC(=O)CC2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h10-11H,4-9H2,1-3H3
InChIKeyNDYOYBIEJAHUTD-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.61
Rot. Bonds

About tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate

tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate (PubChem CID 83488456) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
PubChem CID83488456
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCC(=O)CC2C1
InChIInChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h10-11H,4-9H2,1-3H3
InChIKeyNDYOYBIEJAHUTD-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

Tert-butyl 6-oxo-decahydroisoquinoline-2-carboxylate
CID 10879620
Tert-butyl 3-(2-oxopropyl)piperidine-1-carboxylate
CID 12017165
rac-tert-butyl (4aR,8aR)-7-oxo-decahydroquinoline-1-carboxylate
CID 58739323
Tert-butyl 8-oxo-decahydroquinoline-1-carboxylate
CID 58739331
Tert-butyl 6-oxo-decahydroquinoline-1-carboxylate
CID 72407351
Tert-butyl 5-oxo-decahydroisoquinoline-2-carboxylate
CID 72407354
trans-tert-Butyl 6-oxooctahydroisoquinoline-2(1H)-carboxylate
CID 58739334
cis-tert-Butyl 6-oxooctahydroisoquinoline-2(1H)-carboxylate
CID 58739329
ethyl (4aS,8aR)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
CID 58739346
ethyl (4aS,8aS)-7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate
CID 140469764
(8aR)-2-methyl-1,3,4,4a,5,6,8,8a-octahydroisoquinolin-7-one
CID 134844242
tert-butyl (2S)-2-methyl-2-[(1S)-3-oxocyclohexyl]piperidine-1-carboxylate
CID 134905510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate (CID 83488456) is tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CCC(=O)CC2C1.
What is the InChIKey of tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
The InChIKey is NDYOYBIEJAHUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3/c1-14(2,3)18-13(17)15-7-6-10-4-5-12(16)8-11(10)9-15/h10-11H,4-9H2,1-3H3.
What are the key properties of tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate?
tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate has a molecular weight of 253.34 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-oxo-1,3,4,4a,5,6,8,8a-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 83488456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).