methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate

C21H22FNO6 — CID 59346922

IUPACmethyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(O[C@@H](C)CO)c1
InChIInChI=1S/C21H22FNO6/c1-13(12-24)28-16-8-15(21(26)27-2)9-17(11-16)29-19-5-4-14(10-18(19)22)20(25)23-6-3-7-23/h4-5,8-11,13,24H,3,6-7,12H2,1-2H3/t13-/m0/s1
InChIKeyHTKUIHPYPLZQON-ZDUSSCGKSA-N
MW403.41 g/mol
LogP3.01
Rot. Bonds7

About methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate

methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate (PubChem CID 59346922) has the molecular formula C21H22FNO6 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
PubChem CID59346922
Molecular FormulaC21H22FNO6
Molecular Weight403.41 g/mol
Exact Mass403.14
IUPAC Namemethyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(O[C@@H](C)CO)c1
InChIInChI=1S/C21H22FNO6/c1-13(12-24)28-16-8-15(21(26)27-2)9-17(11-16)29-19-5-4-14(10-18(19)22)20(25)23-6-3-7-23/h4-5,8-11,13,24H,3,6-7,12H2,1-2H3/t13-/m0/s1
InChIKeyHTKUIHPYPLZQON-ZDUSSCGKSA-N
XLogP3.01
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate with MolForge

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Related Compounds

N-(1-ethylpyrazol-3-yl)-3-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzamide
CID 11547783
2-[3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]pyrrole-1-carboxylic acid
CID 66682519
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-[5-[(5S)-5-methyl-4,5-dihydro-1,3-oxazol-2-yl]-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 58065495
azetidin-1-yl-[3-fluoro-4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[5-(5-methyl-1H-imidazol-2-yl)-1H-pyrrol-2-yl]phenoxy]phenyl]methanone
CID 141247681
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-phenylmethoxypropan-2-yl]oxybenzoate
CID 16740054
methyl 3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-trityloxypropan-2-yl]oxybenzoate
CID 16740055
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(1-methoxypropan-2-yloxy)benzoic acid
CID 122417329
3-[2-fluoro-4-(2-methylazetidine-1-carbonyl)phenoxy]-5-(1-hydroxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 73046278
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 11662060
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
3-[[5-(azetidine-1-carbonyl)-3-chloro-2-pyridinyl]oxy]-5-(1-hydroxypropan-2-yloxy)benzoic acid
CID 67109186

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate (CID 59346922) is methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate is COC(=O)c1cc(Oc2ccc(C(=O)N3CCC3)cc2F)cc(O[C@@H](C)CO)c1.
What is the InChIKey of methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The InChIKey is HTKUIHPYPLZQON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22FNO6/c1-13(12-24)28-16-8-15(21(26)27-2)9-17(11-16)29-19-5-4-14(10-18(19)22)20(25)23-6-3-7-23/h4-5,8-11,13,24H,3,6-7,12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate has a molecular weight of 403.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(azetidine-1-carbonyl)-2-fluorophenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate is sourced from PubChem (CID 59346922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).