3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid

C13H17NO4 — CID 107077325

IUPAC3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
SMILESCC1CCC(COc2c(N)cccc2C(=O)O)O1
InChIInChI=1S/C13H17NO4/c1-8-5-6-9(18-8)7-17-12-10(13(15)16)3-2-4-11(12)14/h2-4,8-9H,5-7,14H2,1H3,(H,15,16)
InChIKeyYOYPVWFMZOWGGV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.91
Rot. Bonds4

About 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid

3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid (PubChem CID 107077325) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
PubChem CID107077325
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
SMILESCC1CCC(COc2c(N)cccc2C(=O)O)O1
InChIInChI=1S/C13H17NO4/c1-8-5-6-9(18-8)7-17-12-10(13(15)16)3-2-4-11(12)14/h2-4,8-9H,5-7,14H2,1H3,(H,15,16)
InChIKeyYOYPVWFMZOWGGV-UHFFFAOYSA-N
XLogP1.91
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197231
(5-methyloxolan-2-yl)methyl 2-amino-6-methylbenzoate
CID 103136986
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
3-amino-2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 107077203
1-[2-[(5-methyloxolan-2-yl)methoxy]phenyl]propan-1-one
CID 103134352
5-methoxy-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103132673
3-amino-2-pentoxybenzoic acid
CID 112579762
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 117095909
3-amino-2-[2-(azepan-1-yl)-2-oxoethoxy]benzoic acid
CID 107077561
3-amino-2-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 107077355
3-amino-2-(3-fluoropropoxy)benzoic acid
CID 107077492

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
The IUPAC name of 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid (CID 107077325) is 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid.
What is the SMILES notation for 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
The canonical SMILES for 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid is CC1CCC(COc2c(N)cccc2C(=O)O)O1.
What is the InChIKey of 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
The InChIKey is YOYPVWFMZOWGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-8-5-6-9(18-8)7-17-12-10(13(15)16)3-2-4-11(12)14/h2-4,8-9H,5-7,14H2,1H3,(H,15,16).
What are the key properties of 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid?
3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid is sourced from PubChem (CID 107077325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).