2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid

C17H21NO4 — CID 155780898

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(C2(O)COC2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C17H21NO4/c19-15(20)13-2-1-12(17(21)10-22-11-17)9-14(13)18-7-5-16(3-4-16)6-8-18/h1-2,9,21H,3-8,10-11H2,(H,19,20)
InChIKeyQGWCINNJZXXZJQ-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.98
Rot. Bonds3

About 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid

2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid (PubChem CID 155780898) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid
PubChem CID155780898
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(C2(O)COC2)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C17H21NO4/c19-15(20)13-2-1-12(17(21)10-22-11-17)9-14(13)18-7-5-16(3-4-16)6-8-18/h1-2,9,21H,3-8,10-11H2,(H,19,20)
InChIKeyQGWCINNJZXXZJQ-UHFFFAOYSA-N
XLogP1.98
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid (CID 155780898) is 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid is O=C(O)c1ccc(C2(O)COC2)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid?
The InChIKey is QGWCINNJZXXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c19-15(20)13-2-1-12(17(21)10-22-11-17)9-14(13)18-7-5-16(3-4-16)6-8-18/h1-2,9,21H,3-8,10-11H2,(H,19,20).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid?
2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid has a molecular weight of 303.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-(3-hydroxyoxetan-3-yl)benzoic acid is sourced from PubChem (CID 155780898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).