tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C19H27NO3 — CID 149000608

IUPACtert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC[C@H](O)[C@@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(22)20-11-14-9-10-16(21)17(15(14)12-20)13-7-5-4-6-8-13/h4-8,14-17,21H,9-12H2,1-3H3/t14?,15-,16+,17+/m1/s1
InChIKeyPZOQFGMQFRLXLM-HIGTXEFZSA-N
MW317.43 g/mol
LogP3.41
Rot. Bonds1

About tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 149000608) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID149000608
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC[C@H](O)[C@@H](c3ccccc3)[C@@H]2C1
InChIInChI=1S/C19H27NO3/c1-19(2,3)23-18(22)20-11-14-9-10-16(21)17(15(14)12-20)13-7-5-4-6-8-13/h4-8,14-17,21H,9-12H2,1-3H3/t14?,15-,16+,17+/m1/s1
InChIKeyPZOQFGMQFRLXLM-HIGTXEFZSA-N
XLogP3.41
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl 6-(dibenzylamino)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 127263369
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 155273165
tert-butyl (3aS,4R,6aR)-4-[(6-bromo-2-pyridinyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89285234
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 3-phenylpyrrolidine-1-carboxylate;ethane;3-phenylpyrrolidine
CID 158730195
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 149000608) is tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC[C@H](O)[C@@H](c3ccccc3)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is PZOQFGMQFRLXLM-HIGTXEFZSA-N. The full InChI is InChI=1S/C19H27NO3/c1-19(2,3)23-18(22)20-11-14-9-10-16(21)17(15(14)12-20)13-7-5-4-6-8-13/h4-8,14-17,21H,9-12H2,1-3H3/t14?,15-,16+,17+/m1/s1.
What are the key properties of tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 149000608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).