methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride

C6H11ClFNO2 — CID 170913019

IUPACmethyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(CF)CNC1.Cl
InChIInChI=1S/C6H10FNO2.ClH/c1-10-5(9)6(2-7)3-8-4-6;/h8H,2-4H2,1H3;1H
InChIKeyQVVFBMDTSKMFSP-UHFFFAOYSA-N
MW183.61 g/mol
LogP0.14
Rot. Bonds2

About methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride

methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride (PubChem CID 170913019) has the molecular formula C6H11ClFNO2 and a molecular weight of 183.61 g/mol. Its IUPAC name is methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride
PubChem CID170913019
Molecular FormulaC6H11ClFNO2
Molecular Weight183.61 g/mol
Exact Mass183.05
IUPAC Namemethyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(CF)CNC1.Cl
InChIInChI=1S/C6H10FNO2.ClH/c1-10-5(9)6(2-7)3-8-4-6;/h8H,2-4H2,1H3;1H
InChIKeyQVVFBMDTSKMFSP-UHFFFAOYSA-N
XLogP0.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl (3R)-3-(4,4-difluorobutyl)piperidine-3-carboxylate
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3-fluoroazetidine-3-carboxylic acid;methyl 3-fluoroazetidine-3-carboxylate;thionyl dichloride;dihydrochloride
CID 159862260
methyl 1-(aminomethyl)cyclobutane-1-carboxylate;hydrochloride
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methyl 5-(hydroxymethyl)spiro[2.3]hexane-5-carboxylate
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methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096
methyl (3S)-4-(difluoromethylidene)-3-methylpiperidine-3-carboxylate;hydrochloride
CID 171478937
methyl (3S)-5-(2,2-dimethylpropyl)-3-(2-methoxyethyl)piperidine-3-carboxylate;molecular hydrogen
CID 178133379
methyl (3R)-3-butyl-5-(2,2-dimethylpropyl)piperidine-3-carboxylate;molecular hydrogen
CID 178134303
methyl 3-(3-hydroxyazetidin-3-yl)-1,1-dioxothiane-3-carboxylate
CID 165444112

Frequently Asked Questions

What is the IUPAC name of methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride (CID 170913019) is methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride is COC(=O)C1(CF)CNC1.Cl.
What is the InChIKey of methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride?
The InChIKey is QVVFBMDTSKMFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10FNO2.ClH/c1-10-5(9)6(2-7)3-8-4-6;/h8H,2-4H2,1H3;1H.
What are the key properties of methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride?
methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride has a molecular weight of 183.61 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(fluoromethyl)azetidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 170913019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).