ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H26ClNO2 — CID 142948096

IUPACethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(CC)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)OCC
InChIInChI=1S/C20H26ClNO2/c1-4-13(3)19-12-15(21)6-9-18(19)14-10-16-7-8-17(11-14)22(16)20(23)24-5-2/h6,9,12,14,16-17H,3-5,7-8,10-11H2,1-2H3
InChIKeyHKEZLHLRVQPTRH-UHFFFAOYSA-N
MW347.89 g/mol
LogP5.63
Rot. Bonds4

About ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142948096) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID142948096
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Nameethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(CC)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)OCC
InChIInChI=1S/C20H26ClNO2/c1-4-13(3)19-12-15(21)6-9-18(19)14-10-16-7-8-17(11-14)22(16)20(23)24-5-2/h6,9,12,14,16-17H,3-5,7-8,10-11H2,1-2H3
InChIKeyHKEZLHLRVQPTRH-UHFFFAOYSA-N
XLogP5.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.89
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

ethyl (1R,5R)-3-[4-(5-chloro-2-methylphenyl)piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772346
ethyl (1R,5S)-3-(4-chlorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 13091238
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
ethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70658238
ethyl 3-(1-benzothiophen-5-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70099006
(5-chloro-2-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 115532857
8-ethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 22958903
ethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 73110477
ethyl 2-[(E)-2-(4-chloro-2-propanoylphenyl)ethenyl]-5-methylpyrrolidine-1-carboxylate
CID 89049493
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748293
ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 142948096) is ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(CC)c1cc(Cl)ccc1C1CC2CCC(C1)N2C(=O)OCC.
What is the InChIKey of ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HKEZLHLRVQPTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2/c1-4-13(3)19-12-15(21)6-9-18(19)14-10-16-7-8-17(11-14)22(16)20(23)24-5-2/h6,9,12,14,16-17H,3-5,7-8,10-11H2,1-2H3.
What are the key properties of ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 347.89 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-but-1-en-2-yl-4-chlorophenyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142948096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).