tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

C14H25NO2 — CID 63788488

IUPACtert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H25NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h11-12H,4-10H2,1-3H3
InChIKeyHACWBKHCFACUIT-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.43
Rot. Bonds

About tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (PubChem CID 63788488) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
PubChem CID63788488
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Nametert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C14H25NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h11-12H,4-10H2,1-3H3
InChIKeyHACWBKHCFACUIT-UHFFFAOYSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
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CID 124704176
tert-butyl (3S)-3-[(3R)-piperidin-3-yl]pyrrolidine-1-carboxylate
CID 97298298
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate
CID 167461657
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
CID 97183918
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (4aS,6S,7R,8aR)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 86338160
tert-butyl (4aR,8aS)-6,7-dihydroxy-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 127262569
tert-butyl 6-amino-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 82665285
tert-butyl 4-cyclopentyl-3-methylpiperidine-1-carboxylate;propane-2,2-diol
CID 167461656
tert-butyl (4aR,6R,8aS)-6-bromo-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 156785318
tert-butyl 3-amino-4-cyclohexylpiperidine-1-carboxylate
CID 84812486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (CID 63788488) is tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HACWBKHCFACUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2,3)17-13(16)15-9-8-11-6-4-5-7-12(11)10-15/h11-12H,4-10H2,1-3H3.
What are the key properties of tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 239.36 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 63788488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).