3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid

C12H15NO5 — CID 21250877

IUPAC3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid
SMILESCCOC(=O)CNc1cc(CO)cc(C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-2-18-11(15)6-13-10-4-8(7-14)3-9(5-10)12(16)17/h3-5,13-14H,2,6-7H2,1H3,(H,16,17)
InChIKeyWCALKFWTJGOLEE-UHFFFAOYSA-N
MW253.25 g/mol
LogP0.85
Rot. Bonds6

About 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid

3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid (PubChem CID 21250877) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid
PubChem CID21250877
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid
SMILESCCOC(=O)CNc1cc(CO)cc(C(=O)O)c1
InChIInChI=1S/C12H15NO5/c1-2-18-11(15)6-13-10-4-8(7-14)3-9(5-10)12(16)17/h3-5,13-14H,2,6-7H2,1H3,(H,16,17)
InChIKeyWCALKFWTJGOLEE-UHFFFAOYSA-N
XLogP0.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid?
The IUPAC name of 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid (CID 21250877) is 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid?
The canonical SMILES for 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid is CCOC(=O)CNc1cc(CO)cc(C(=O)O)c1.
What is the InChIKey of 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid?
The InChIKey is WCALKFWTJGOLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-18-11(15)6-13-10-4-8(7-14)3-9(5-10)12(16)17/h3-5,13-14H,2,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid?
3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid has a molecular weight of 253.25 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoethyl)amino]-5-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 21250877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).