3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride

C9H16Cl4F2N2O5S — CID 159862260

IUPAC3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride
SMILESCOC(=O)C1(F)CNC1.Cl.Cl.O=C(O)C1(F)CNC1.O=S(Cl)Cl
InChIInChI=1S/C5H8FNO2.C4H6FNO2.Cl2OS.2ClH/c1-9-4(8)5(6)2-7-3-5;5-4(3(7)8)1-6-2-4;1-4(2)3;;/h7H,2-3H2,1H3;6H,1-2H2,(H,7,8);;2*1H
InChIKeyBWXNXNHNZTVSTI-UHFFFAOYSA-N
MW444.11 g/mol
LogP0.74
Rot. Bonds2

About 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride

3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride (PubChem CID 159862260) has the molecular formula C9H16Cl4F2N2O5S and a molecular weight of 444.11 g/mol. Its IUPAC name is 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride.

Molecular Properties

Compound Name3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride
PubChem CID159862260
Molecular FormulaC9H16Cl4F2N2O5S
Molecular Weight444.11 g/mol
Exact Mass441.95
IUPAC Name3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride
SMILESCOC(=O)C1(F)CNC1.Cl.Cl.O=C(O)C1(F)CNC1.O=S(Cl)Cl
InChIInChI=1S/C5H8FNO2.C4H6FNO2.Cl2OS.2ClH/c1-9-4(8)5(6)2-7-3-5;5-4(3(7)8)1-6-2-4;1-4(2)3;;/h7H,2-3H2,1H3;6H,1-2H2,(H,7,8);;2*1H
InChIKeyBWXNXNHNZTVSTI-UHFFFAOYSA-N
XLogP0.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.11
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;3-fluoroazetidine-3-carboxylic acid
CID 144523535
2,2-difluoro-1-methoxycarbonylcyclopropane-1-carboxylic acid
CID 54275810
methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride
CID 170913019
methyl 7,7-difluoro-3-azabicyclo[4.1.0]heptane-1-carboxylate;hydrochloride
CID 121207588
1-chloro-2,2-bis(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 139621478
methyl 2-methylthiirane-2-carboxylate
CID 13498200
(3S,7R)-5-methoxycarbonyl-3,7-dimethyltricyclo[3.3.0.03,7]octane-1-carboxylic acid
CID 10900684
dimethyl bicyclo[2.2.2]octane-1,4-dicarboxylate;ethane
CID 144500244
methyl (1R)-3-azabicyclo[3.1.0]hexane-1-carboxylate;hydrochloride
CID 140675446
dimethyl 5-fluoroadamantane-1,3-dicarboxylate
CID 57406556
tert-butyl N-[(3-fluoroazetidin-3-yl)methyl]carbamate;hydrochloride
CID 118998436
methyl (2R)-2-(2-chloroethyl)-4,4-difluoropyrrolidine-2-carboxylate
CID 170992175

Frequently Asked Questions

What is the IUPAC name of 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride?
The IUPAC name of 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride (CID 159862260) is 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride.
What is the SMILES notation for 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride?
The canonical SMILES for 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride is COC(=O)C1(F)CNC1.Cl.Cl.O=C(O)C1(F)CNC1.O=S(Cl)Cl.
What is the InChIKey of 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride?
The InChIKey is BWXNXNHNZTVSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FNO2.C4H6FNO2.Cl2OS.2ClH/c1-9-4(8)5(6)2-7-3-5;5-4(3(7)8)1-6-2-4;1-4(2)3;;/h7H,2-3H2,1H3;6H,1-2H2,(H,7,8);;2*1H.
What are the key properties of 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride?
3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride has a molecular weight of 444.11 g/mol, XLogP of 0.74, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride is sourced from PubChem (CID 159862260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).