[3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate

C14H18FNO2 — CID 174763623

IUPAC[3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(c2cccc(F)c2)CNC1
InChIInChI=1S/C14H18FNO2/c1-13(2,3)12(17)18-14(8-16-9-14)10-5-4-6-11(15)7-10/h4-7,16H,8-9H2,1-3H3
InChIKeyZBXVPIOKCBNCDT-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.21
Rot. Bonds2

About [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate

[3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate (PubChem CID 174763623) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate
PubChem CID174763623
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name[3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1(c2cccc(F)c2)CNC1
InChIInChI=1S/C14H18FNO2/c1-13(2,3)12(17)18-14(8-16-9-14)10-5-4-6-11(15)7-10/h4-7,16H,8-9H2,1-3H3
InChIKeyZBXVPIOKCBNCDT-UHFFFAOYSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-fluorophenyl)piperidin-4-yl] 2-iodo-2-methylpropanoate
CID 162509335
4-(3-fluorophenyl)-4-methoxypiperidine
CID 105463022
[3-(4-chlorophenyl)pyrrolidin-3-yl] 2,2-dimethylpropanoate
CID 174662539
methyl 2-amino-2-[1-(3-fluorophenyl)cyclopropyl]propanoate
CID 115041992
N-[1-(3-fluorophenyl)cyclopropyl]-2,2-dimethylpropanamide
CID 110479683
3-(3-fluorophenyl)-3-(methoxymethyl)azetidine
CID 103985393
methyl 4-(3-fluorophenyl)-4-methylpyrrolidine-3-carboxylate
CID 114486517
[4-[4-(aminomethyl)phenyl]piperidin-4-yl] 2,2-dimethylpropanoate
CID 174695662
(3-phenylpiperidin-3-yl) 2-iodo-2-methylpropanoate
CID 162508404
1-fluoro-3-[1-(2-fluoropropan-2-yl)cyclopropyl]benzene
CID 84720738
3-(3-fluorophenyl)-3-(2-propoxyethyl)azetidine
CID 106459870
3-[(3,4-dimethylphenyl)methyl]-3-(3-fluorophenyl)azetidine
CID 79460489

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate (CID 174763623) is [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1(c2cccc(F)c2)CNC1.
What is the InChIKey of [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate?
The InChIKey is ZBXVPIOKCBNCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-13(2,3)12(17)18-14(8-16-9-14)10-5-4-6-11(15)7-10/h4-7,16H,8-9H2,1-3H3.
What are the key properties of [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate?
[3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate has a molecular weight of 251.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)azetidin-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174763623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).