8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C20H27NO4Se — CID 10645986

IUPAC8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C([Se]c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4Se/c1-20(2,3)25-19(23)21-13-10-11-15(21)17(18(22)24-4)16(12-13)26-14-8-6-5-7-9-14/h5-9,13,15-17H,10-12H2,1-4H3/t13-,15+,16?,17-/m0/s1
InChIKeyLPTZQLORWKDUPY-YZKFAUGJSA-N
MW424.40 g/mol
LogP2.77
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 10645986) has the molecular formula C20H27NO4Se and a molecular weight of 424.40 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID10645986
Molecular FormulaC20H27NO4Se
Molecular Weight424.40 g/mol
Exact Mass425.11
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C([Se]c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H27NO4Se/c1-20(2,3)25-19(23)21-13-10-11-15(21)17(18(22)24-4)16(12-13)26-14-8-6-5-7-9-14/h5-9,13,15-17H,10-12H2,1-4H3/t13-,15+,16?,17-/m0/s1
InChIKeyLPTZQLORWKDUPY-YZKFAUGJSA-N
XLogP2.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

8-O-tert-butyl 2-O-methyl 3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 145270478
8-O-tert-butyl 2-O-methyl (1S,2S,5R)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 138743421
8-O-tert-butyl 2-O-methyl 3-(3-iodo-4-methylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 21339696
methyl 8-benzoyl-3-hydroxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 21155606
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (1S,2S,4R)-2-[(2-phenoxyacetyl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 97290215
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
tert-butyl (1S,2S,3R,5R)-2-fluoro-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97290213
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
8-O-tert-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate;8-O-tert-butyl 2-O-methyl 3-methylsulfonyloxy-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 160509642
tert-butyl 10-benzyl-9,10-diazatricyclo[4.2.1.12,5]decane-9-carboxylate
CID 50896317
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113263414

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 10645986) is 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is COC(=O)[C@@H]1C([Se]c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is LPTZQLORWKDUPY-YZKFAUGJSA-N. The full InChI is InChI=1S/C20H27NO4Se/c1-20(2,3)25-19(23)21-13-10-11-15(21)17(18(22)24-4)16(12-13)26-14-8-6-5-7-9-14/h5-9,13,15-17H,10-12H2,1-4H3/t13-,15+,16?,17-/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 424.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (1R,2R,5S)-3-phenylselanyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 10645986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).