tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate

C32H43NO5Se — CID 134836111

IUPACtert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@@H](CCCC(=O)[Se]c3ccccc3)C=C(/C=C/[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C32H43NO5Se/c1-21-11-9-13-25(33(21)31(36)38-32(3,4)5)18-17-24-19-23(20-27-29(24)22(2)37-30(27)35)12-10-16-28(34)39-26-14-7-6-8-15-26/h6-8,14-15,17-19,21-23,25,27,29H,9-13,16,20H2,1-5H3/b18-17+/t21-,22-,23-,25+,27-,29+/m0/s1
InChIKeyYWAZKDDWVHDHMI-RELKPDDDSA-N
MW600.66 g/mol
LogP5.57
Rot. Bonds8

About tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate

tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate (PubChem CID 134836111) has the molecular formula C32H43NO5Se and a molecular weight of 600.66 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
PubChem CID134836111
Molecular FormulaC32H43NO5Se
Molecular Weight600.66 g/mol
Exact Mass601.23
IUPAC Nametert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C[C@@H](CCCC(=O)[Se]c3ccccc3)C=C(/C=C/[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12
InChIInChI=1S/C32H43NO5Se/c1-21-11-9-13-25(33(21)31(36)38-32(3,4)5)18-17-24-19-23(20-27-29(24)22(2)37-30(27)35)12-10-16-28(34)39-26-14-7-6-8-15-26/h6-8,14-15,17-19,21-23,25,27,29H,9-13,16,20H2,1-5H3/b18-17+/t21-,22-,23-,25+,27-,29+/m0/s1
InChIKeyYWAZKDDWVHDHMI-RELKPDDDSA-N
XLogP5.57
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 102244937
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
tert-butyl (2S,6R)-2-methyl-6-[(E)-tridec-1-enyl]piperidine-1-carboxylate
CID 24774507
tert-butyl 2-methyl-6-(5-methyl-2-oxocyclohexyl)piperidine-1-carboxylate
CID 104892476
tert-butyl 2-methyl-6-(2-oxocyclopentyl)piperidine-1-carboxylate
CID 116685241
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl 2-methyl-6-(2-oxocycloheptyl)piperidine-1-carboxylate
CID 104892473
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
tert-butyl (2S,6S)-2-[(1E,3Z,5S)-5-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxyhexa-1,3-dienyl]-6-methylpiperidine-1-carboxylate
CID 11774728
tert-butyl (2R,6S)-2-methyl-6-propylpiperidine-1-carboxylate
CID 10900787
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CID 123266281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate (CID 134836111) is tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate is C[C@@H]1OC(=O)[C@H]2C[C@@H](CCCC(=O)[Se]c3ccccc3)C=C(/C=C/[C@H]3CCC[C@H](C)N3C(=O)OC(C)(C)C)[C@@H]12.
What is the InChIKey of tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
The InChIKey is YWAZKDDWVHDHMI-RELKPDDDSA-N. The full InChI is InChI=1S/C32H43NO5Se/c1-21-11-9-13-25(33(21)31(36)38-32(3,4)5)18-17-24-19-23(20-27-29(24)22(2)37-30(27)35)12-10-16-28(34)39-26-14-7-6-8-15-26/h6-8,14-15,17-19,21-23,25,27,29H,9-13,16,20H2,1-5H3/b18-17+/t21-,22-,23-,25+,27-,29+/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate?
tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate has a molecular weight of 600.66 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2-[(E)-2-[(3S,3aS,6R,7aS)-3-methyl-1-oxo-6-(4-oxo-4-phenylselanylbutyl)-3a,6,7,7a-tetrahydro-3H-2-benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate is sourced from PubChem (CID 134836111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).