3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

C19H21N3O6 — CID 59127111

IUPAC3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)O)c1
InChIInChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-17-10-20-16(9-21-17)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25)/t12-/m0/s1
InChIKeyFUXWILOXDPWYNS-LBPRGKRZSA-N
MW387.39 g/mol
LogP2.23
Rot. Bonds8

About 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid

3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (PubChem CID 59127111) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
PubChem CID59127111
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
SMILESCOC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)O)c1
InChIInChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-17-10-20-16(9-21-17)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25)/t12-/m0/s1
InChIKeyFUXWILOXDPWYNS-LBPRGKRZSA-N
XLogP2.23
TPSA111.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The IUPAC name of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid (CID 59127111) is 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The canonical SMILES for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)O)c1.
What is the InChIKey of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
The InChIKey is FUXWILOXDPWYNS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12(11-26-2)27-14-6-13(19(24)25)7-15(8-14)28-17-10-20-16(9-21-17)18(23)22-4-3-5-22/h6-10,12H,3-5,11H2,1-2H3,(H,24,25)/t12-/m0/s1.
What are the key properties of 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid?
3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid has a molecular weight of 387.39 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azetidine-1-carbonyl)pyrazin-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid is sourced from PubChem (CID 59127111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).