ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C17H26ClFN2O2 — CID 90089445

IUPACethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESC=C(Cl)C1(F)CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1
InChIInChI=1S/C17H26ClFN2O2/c1-3-23-15(22)21-7-4-16(12-21)10-14(11-16)20-8-5-17(19,6-9-20)13(2)18/h14H,2-12H2,1H3
InChIKeyJPBNTCZYWGDWNW-UHFFFAOYSA-N
MW344.86 g/mol
LogP3.55
Rot. Bonds3

About ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 90089445) has the molecular formula C17H26ClFN2O2 and a molecular weight of 344.86 g/mol. Its IUPAC name is ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID90089445
Molecular FormulaC17H26ClFN2O2
Molecular Weight344.86 g/mol
Exact Mass344.17
IUPAC Nameethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESC=C(Cl)C1(F)CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1
InChIInChI=1S/C17H26ClFN2O2/c1-3-23-15(22)21-7-4-16(12-21)10-14(11-16)20-8-5-17(19,6-9-20)13(2)18/h14H,2-12H2,1H3
InChIKeyJPBNTCZYWGDWNW-UHFFFAOYSA-N
XLogP3.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.86
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628
(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 137361864
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 146626107
ethyl 2-[4-(cyclobutylmethylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437708
ethyl 2-[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437705
ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511707
ethyl 2-[4,4-dimethyl-2-oxo-3-(2,2,2-trifluoroethyl)-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 122539529
ethyl 2-[4-[methyl-(1-methylcyclobutyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155420170
ethyl 2-[(1S,5R)-6-(pyrrolidine-1-carbonyl)-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 137360355
ethyl 2-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129190795

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 90089445) is ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is C=C(Cl)C1(F)CCN(C2CC3(CCN(C(=O)OCC)C3)C2)CC1.
What is the InChIKey of ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is JPBNTCZYWGDWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN2O2/c1-3-23-15(22)21-7-4-16(12-21)10-14(11-16)20-8-5-17(19,6-9-20)13(2)18/h14H,2-12H2,1H3.
What are the key properties of ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 344.86 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(1-chloroethenyl)-4-fluoropiperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 90089445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).