3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C18H24FNO4 — CID 155413012

IUPAC3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)c1cccc(F)c1C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24FNO4/c1-11(2)12-7-6-8-13(19)14(12)18(15(21)22)9-20(10-18)16(23)24-17(3,4)5/h6-8,11H,9-10H2,1-5H3,(H,21,22)
InChIKeyOUUDWDQNAIJILW-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.52
Rot. Bonds3

About 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 155413012) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID155413012
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESCC(C)c1cccc(F)c1C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24FNO4/c1-11(2)12-7-6-8-13(19)14(12)18(15(21)22)9-20(10-18)16(23)24-17(3,4)5/h6-8,11H,9-10H2,1-5H3,(H,21,22)
InChIKeyOUUDWDQNAIJILW-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 155413012) is 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is CC(C)c1cccc(F)c1C1(C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is OUUDWDQNAIJILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-11(2)12-7-6-8-13(19)14(12)18(15(21)22)9-20(10-18)16(23)24-17(3,4)5/h6-8,11H,9-10H2,1-5H3,(H,21,22).
What are the key properties of 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-6-propan-2-ylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155413012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).