ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H43NO3Si — CID 154710197

IUPACethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(O)(C/C=C/C[Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C23H43NO3Si/c1-8-27-22(25)24-20-11-12-21(24)16-23(26,15-20)13-9-10-14-28(17(2)3,18(4)5)19(6)7/h9-10,17-21,26H,8,11-16H2,1-7H3/b10-9+
InChIKeyVLSKLCCPVNSBIR-MDZDMXLPSA-N
MW409.69 g/mol
LogP6.13
Rot. Bonds8

About ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154710197) has the molecular formula C23H43NO3Si and a molecular weight of 409.69 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154710197
Molecular FormulaC23H43NO3Si
Molecular Weight409.69 g/mol
Exact Mass409.30
IUPAC Nameethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(O)(C/C=C/C[Si](C(C)C)(C(C)C)C(C)C)C2
InChIInChI=1S/C23H43NO3Si/c1-8-27-22(25)24-20-11-12-21(24)16-23(26,15-20)13-9-10-14-28(17(2)3,18(4)5)19(6)7/h9-10,17-21,26H,8,11-16H2,1-7H3/b10-9+
InChIKeyVLSKLCCPVNSBIR-MDZDMXLPSA-N
XLogP6.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.69
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 3-prop-2-enyl-3-trimethylsilyloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 139971872
Tert-butyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 139971876
tert-butyl (2S,3R)-2-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 169650953
ethyl (1S,5R)-3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44471822
Ethyl 3-hydroxy-3-prop-2-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170986368
Tert-butyl 3-hex-5-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952099
Tert-butyl 3-hydroxy-3-(4-methylpent-3-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952148
Tert-butyl 3-hydroxy-3-(1-trimethylsilylethenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952270
Tert-butyl 3-but-3-enyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952630
Tert-butyl 3-hydroxy-3-(3-methylbut-2-enyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952849
Tert-butyl 3-hydroxy-3-pent-4-enyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952874
tert-butyl 3-hydroxy-3-[(Z)-prop-1-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171953195

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154710197) is ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(O)(C/C=C/C[Si](C(C)C)(C(C)C)C(C)C)C2.
What is the InChIKey of ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is VLSKLCCPVNSBIR-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H43NO3Si/c1-8-27-22(25)24-20-11-12-21(24)16-23(26,15-20)13-9-10-14-28(17(2)3,18(4)5)19(6)7/h9-10,17-21,26H,8,11-16H2,1-7H3/b10-9+.
What are the key properties of ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 409.69 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[(E)-4-tri(propan-2-yl)silylbut-2-enyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154710197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).