tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

C21H31NO4 — CID 101159302

IUPACtert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCOc1cccc([C@]23CCN(C(=O)OC(C)(C)C)C[C@@H]2CCC(O)C3)c1
InChIInChI=1S/C21H31NO4/c1-20(2,3)26-19(24)22-11-10-21(13-17(23)9-8-16(21)14-22)15-6-5-7-18(12-15)25-4/h5-7,12,16-17,23H,8-11,13-14H2,1-4H3/t16-,17?,21+/m0/s1
InChIKeyNUTJFURMOWKLTE-DSSITSQDSA-N
MW361.48 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate

tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (PubChem CID 101159302) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
PubChem CID101159302
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
SMILESCOc1cccc([C@]23CCN(C(=O)OC(C)(C)C)C[C@@H]2CCC(O)C3)c1
InChIInChI=1S/C21H31NO4/c1-20(2,3)26-19(24)22-11-10-21(13-17(23)9-8-16(21)14-22)15-6-5-7-18(12-15)25-4/h5-7,12,16-17,23H,8-11,13-14H2,1-4H3/t16-,17?,21+/m0/s1
InChIKeyNUTJFURMOWKLTE-DSSITSQDSA-N
XLogP3.73
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-(3-formylphenyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 117045536
1-[4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-(4-methylphenyl)ethanone
CID 70613163
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-hydroxy-3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958418
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
CID 70336013
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-(2-methylpropyl)benzamide
CID 18662500
N-[(6R)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
CID 67668859
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate (CID 101159302) is tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is COc1cccc([C@]23CCN(C(=O)OC(C)(C)C)C[C@@H]2CCC(O)C3)c1.
What is the InChIKey of tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
The InChIKey is NUTJFURMOWKLTE-DSSITSQDSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20(2,3)26-19(24)22-11-10-21(13-17(23)9-8-16(21)14-22)15-6-5-7-18(12-15)25-4/h5-7,12,16-17,23H,8-11,13-14H2,1-4H3/t16-,17?,21+/m0/s1.
What are the key properties of tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate?
tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,8aR)-6-hydroxy-4a-(3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate is sourced from PubChem (CID 101159302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).