tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

C17H31NO2 — CID 59665711

IUPACtert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H31NO2/c1-12(2)15-11-18(16(19)20-17(3,4)5)10-13-8-6-7-9-14(13)15/h12-15H,6-11H2,1-5H3/t13-,14-,15-/m0/s1
InChIKeyVSXCXSQOGLXVBH-KKUMJFAQSA-N
MW281.44 g/mol
LogP4.32
Rot. Bonds1

About tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (PubChem CID 59665711) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
PubChem CID59665711
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Nametert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C17H31NO2/c1-12(2)15-11-18(16(19)20-17(3,4)5)10-13-8-6-7-9-14(13)15/h12-15H,6-11H2,1-5H3/t13-,14-,15-/m0/s1
InChIKeyVSXCXSQOGLXVBH-KKUMJFAQSA-N
XLogP4.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 4-(aminomethyl)-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridine-2-carboxylate
CID 83919928
(3S,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;tert-butyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162023448
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl 4-(aminomethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 82380907
(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 97111748
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-[(3R)-1-(2-hydroxypropyl)piperidin-3-yl]azetidine-1-carboxylate
CID 134211121
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (CID 59665711) is tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is CC(C)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VSXCXSQOGLXVBH-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H31NO2/c1-12(2)15-11-18(16(19)20-17(3,4)5)10-13-8-6-7-9-14(13)15/h12-15H,6-11H2,1-5H3/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59665711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).