3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid

C13H17NO4 — CID 103255893

IUPAC3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC2CC(O)C2)c1
InChIInChI=1S/C13H17NO4/c15-11-7-10(8-11)14-4-5-18-12-3-1-2-9(6-12)13(16)17/h1-3,6,10-11,14-15H,4-5,7-8H2,(H,16,17)
InChIKeyOPGAJEADRBMOBN-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.88
Rot. Bonds6

About 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid

3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid (PubChem CID 103255893) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
PubChem CID103255893
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC2CC(O)C2)c1
InChIInChI=1S/C13H17NO4/c15-11-7-10(8-11)14-4-5-18-12-3-1-2-9(6-12)13(16)17/h1-3,6,10-11,14-15H,4-5,7-8H2,(H,16,17)
InChIKeyOPGAJEADRBMOBN-UHFFFAOYSA-N
XLogP0.88
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(3-methoxycyclobutyl)amino]ethoxy]benzoic acid
CID 114120000
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
CID 124681406
N-(3-hydroxycyclobutyl)-3-(2-methoxyethoxy)benzamide
CID 126818884
3-[2-[(2,2,3,3-tetramethylcyclopropyl)amino]ethoxy]benzoic acid
CID 103256699
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
3-[2-[(2-oxopiperidin-3-yl)amino]ethoxy]benzoic acid
CID 103248577
3-[2-[[(1S)-1-cyclopentylethyl]amino]ethoxy]benzoic acid
CID 103259942
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
CID 91776870

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid (CID 103255893) is 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCNC2CC(O)C2)c1.
What is the InChIKey of 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid?
The InChIKey is OPGAJEADRBMOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-11-7-10(8-11)14-4-5-18-12-3-1-2-9(6-12)13(16)17/h1-3,6,10-11,14-15H,4-5,7-8H2,(H,16,17).
What are the key properties of 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid?
3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103255893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).