3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid

C21H21F2NO5 — CID 122623246

IUPAC3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(C(=O)O)cc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H21F2NO5/c1-21(2,3)29-20(27)24-10-14(11-24)28-18-7-5-13(19(25)26)8-15(18)12-4-6-16(22)17(23)9-12/h4-9,14H,10-11H2,1-3H3,(H,25,26)
InChIKeyQSGYBKCYPOQBDR-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.33
Rot. Bonds4

About 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid

3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid (PubChem CID 122623246) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
PubChem CID122623246
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(C(=O)O)cc2-c2ccc(F)c(F)c2)C1
InChIInChI=1S/C21H21F2NO5/c1-21(2,3)29-20(27)24-10-14(11-24)28-18-7-5-13(19(25)26)8-15(18)12-4-6-16(22)17(23)9-12/h4-9,14H,10-11H2,1-3H3,(H,25,26)
InChIKeyQSGYBKCYPOQBDR-UHFFFAOYSA-N
XLogP4.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid with MolForge

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Related Compounds

tert-butyl (3S)-3-[4-[[3-bromo-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyphenyl]carbamoyl]-2-(3,4-difluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 122623430
4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid
CID 134391746
5-(3,4-difluorophenyl)-6-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypyridine-3-carboxylic acid
CID 122634516
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-(2,3,6-trifluorophenoxy)azetidine-1-carboxylate
CID 24902667
2-tert-butyl-3-[2-(3,4-difluorophenyl)-4-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[2-(trifluoromethyl)phenyl]phenyl]carbamoyl]phenoxy]pyrrolidine-1-carboxylic acid
CID 122623355
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 3-[(6-fluoro-1H-indol-5-yl)oxy]azetidine-1-carboxylate
CID 176913405
3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
tert-butyl 3-[2-fluoro-4-(furan-2-yl)phenoxy]pyrrolidine-1-carboxylate
CID 168526679
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid (CID 122623246) is 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid is CC(C)(C)OC(=O)N1CC(Oc2ccc(C(=O)O)cc2-c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid?
The InChIKey is QSGYBKCYPOQBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-21(2,3)29-20(27)24-10-14(11-24)28-18-7-5-13(19(25)26)8-15(18)12-4-6-16(22)17(23)9-12/h4-9,14H,10-11H2,1-3H3,(H,25,26).
What are the key properties of 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid?
3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid has a molecular weight of 405.40 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 122623246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).