3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid

C18H25NO4 — CID 136550798

IUPAC3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCOCC(C3CCC3)C2)c1
InChIInChI=1S/C18H25NO4/c20-18(21)15-5-2-6-17(11-15)23-10-8-19-7-9-22-13-16(12-19)14-3-1-4-14/h2,5-6,11,14,16H,1,3-4,7-10,12-13H2,(H,20,21)
InChIKeyGYOAVWSDXQIPKR-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.51
Rot. Bonds6

About 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid

3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid (PubChem CID 136550798) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
PubChem CID136550798
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN2CCOCC(C3CCC3)C2)c1
InChIInChI=1S/C18H25NO4/c20-18(21)15-5-2-6-17(11-15)23-10-8-19-7-9-22-13-16(12-19)14-3-1-4-14/h2,5-6,11,14,16H,1,3-4,7-10,12-13H2,(H,20,21)
InChIKeyGYOAVWSDXQIPKR-UHFFFAOYSA-N
XLogP2.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-cyclobutyl-1,4-oxazepan-4-yl)methyl]benzoic acid
CID 122034694
3-[2-(3-cyclopropylmorpholin-4-yl)ethoxy]benzoic acid
CID 136575380
3-[2-(3-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 61434873
3-[2-(3-aminopiperidin-1-yl)ethoxy]benzoic acid
CID 61403557
3-[2-(3-fluoropyrrolidin-1-yl)ethoxy]benzoic acid
CID 77441688
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethoxy]benzoic acid
CID 79929384
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethoxy]benzoic acid
CID 114679124
3-[2-(4-methylazepan-1-yl)ethoxy]benzoic acid
CID 63624650
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid (CID 136550798) is 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid is O=C(O)c1cccc(OCCN2CCOCC(C3CCC3)C2)c1.
What is the InChIKey of 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid?
The InChIKey is GYOAVWSDXQIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c20-18(21)15-5-2-6-17(11-15)23-10-8-19-7-9-22-13-16(12-19)14-3-1-4-14/h2,5-6,11,14,16H,1,3-4,7-10,12-13H2,(H,20,21).
What are the key properties of 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid?
3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 136550798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).