3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid

C14H14FNO3 — CID 176582398

IUPAC3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(C2CN(C(=O)C3CC3)C2)c1F
InChIInChI=1S/C14H14FNO3/c15-12-10(2-1-3-11(12)14(18)19)9-6-16(7-9)13(17)8-4-5-8/h1-3,8-9H,4-7H2,(H,18,19)
InChIKeyGOBNOJGUIZPYMP-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.86
Rot. Bonds3

About 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid

3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid (PubChem CID 176582398) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
PubChem CID176582398
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(C2CN(C(=O)C3CC3)C2)c1F
InChIInChI=1S/C14H14FNO3/c15-12-10(2-1-3-11(12)14(18)19)9-6-16(7-9)13(17)8-4-5-8/h1-3,8-9H,4-7H2,(H,18,19)
InChIKeyGOBNOJGUIZPYMP-UHFFFAOYSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzoic acid;ethane
CID 176579432
3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-3-yl]-2-fluorobenzoic acid
CID 176577112
N-(1-cyclohexyl-2-oxobutyl)-3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzamide
CID 176579164
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
N-(1-cyclohexyl-3-methyl-2-oxobutyl)-3-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-fluorobenzamide
CID 176577503
methyl 2-fluoro-3-[(3S)-1-propanoylpiperidin-3-yl]benzoate
CID 176578685
azepan-1-yl(cyclopropyl)methanone;1,3-difluoro-2-phenylbenzene
CID 169240229
(2-fluoro-3-piperidin-4-ylphenyl)-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 166001112
methyl 3-[1-(bicyclo[1.1.0]butane-1-carbonyl)piperidin-4-yl]-2-fluorobenzoate
CID 176581068
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
3-[(4S,5S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-5-carbamoyl-4-phenylpyrrolidin-3-yl]-2-fluorobenzoic acid
CID 118089451
2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide
CID 143222297

Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid (CID 176582398) is 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid is O=C(O)c1cccc(C2CN(C(=O)C3CC3)C2)c1F.
What is the InChIKey of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid?
The InChIKey is GOBNOJGUIZPYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c15-12-10(2-1-3-11(12)14(18)19)9-6-16(7-9)13(17)8-4-5-8/h1-3,8-9H,4-7H2,(H,18,19).
What are the key properties of 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid?
3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid has a molecular weight of 263.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropanecarbonyl)azetidin-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 176582398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).