methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H41NO4Si — CID 23636284

IUPACmethyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC[C@H]1C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(CCCC)CC[C@@H]1N2C(=O)OC
InChIInChI=1S/C23H41NO4Si/c1-9-11-14-23-15-13-19(24(23)21(26)27-6)17(12-10-2)20(25)18(23)16-28-29(7,8)22(3,4)5/h10,17-19H,2,9,11-16H2,1,3-8H3/t17-,18+,19+,23-/m1/s1
InChIKeySOTAVINCCKVILQ-GKAYAJSDSA-N
MW423.67 g/mol
LogP5.56
Rot. Bonds8

About methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 23636284) has the molecular formula C23H41NO4Si and a molecular weight of 423.67 g/mol. Its IUPAC name is methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID23636284
Molecular FormulaC23H41NO4Si
Molecular Weight423.67 g/mol
Exact Mass423.28
IUPAC Namemethyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=CC[C@H]1C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(CCCC)CC[C@@H]1N2C(=O)OC
InChIInChI=1S/C23H41NO4Si/c1-9-11-14-23-15-13-19(24(23)21(26)27-6)17(12-10-2)20(25)18(23)16-28-29(7,8)22(3,4)5/h10,17-19H,2,9,11-16H2,1,3-8H3/t17-,18+,19+,23-/m1/s1
InChIKeySOTAVINCCKVILQ-GKAYAJSDSA-N
XLogP5.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.67
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 23636284) is methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is C=CC[C@H]1C(=O)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@]2(CCCC)CC[C@@H]1N2C(=O)OC.
What is the InChIKey of methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SOTAVINCCKVILQ-GKAYAJSDSA-N. The full InChI is InChI=1S/C23H41NO4Si/c1-9-11-14-23-15-13-19(24(23)21(26)27-6)17(12-10-2)20(25)18(23)16-28-29(7,8)22(3,4)5/h10,17-19H,2,9,11-16H2,1,3-8H3/t17-,18+,19+,23-/m1/s1.
What are the key properties of methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 423.67 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R,5S)-1-butyl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-4-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 23636284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).