2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

C14H18N2O5 — CID 104833640

IUPAC2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCC1CCCO1)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H18N2O5/c17-12-10(13(18)19)4-1-5-11(12)16-14(20)15-7-6-9-3-2-8-21-9/h1,4-5,9,17H,2-3,6-8H2,(H,18,19)(H2,15,16,20)
InChIKeyJWGVOFUZUVNQAD-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.78
Rot. Bonds5

About 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid

2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (PubChem CID 104833640) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
PubChem CID104833640
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
SMILESO=C(NCCC1CCCO1)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C14H18N2O5/c17-12-10(13(18)19)4-1-5-11(12)16-14(20)15-7-6-9-3-2-8-21-9/h1,4-5,9,17H,2-3,6-8H2,(H,18,19)(H2,15,16,20)
InChIKeyJWGVOFUZUVNQAD-UHFFFAOYSA-N
XLogP1.78
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
2-[2-[3-(oxolan-2-yl)propylamino]ethyl]benzoic acid
CID 104546797
1-(oxolan-2-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47032264
1-(2-methylquinolin-5-yl)-3-[4-(oxolan-2-yl)butyl]urea
CID 72895591
4-[2-[(2R)-oxolan-2-yl]ethylamino]quinoline-8-carboxylic acid
CID 167745414
2-methyl-3-[2-(oxolan-2-yl)ethylsulfamoyl]benzoic acid
CID 63743835
2-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]benzoic acid
CID 7471264
1-(2-ethylphenyl)-3-[2-(oxolan-2-yl)ethyl]thiourea
CID 60729327
3-nitro-2-[2-(oxolan-2-yl)ethylamino]benzoic acid
CID 115932332
3,4-dichloro-2-hydroxy-N-[2-[(2S)-oxolan-2-yl]ethyl]benzamide
CID 97010668
1-(5-methyl-1,2-oxazol-3-yl)-3-[2-(oxolan-2-yl)ethyl]urea
CID 51076414
1-(5-methyl-1,2-oxazol-3-yl)-3-[2-[(2S)-oxolan-2-yl]ethyl]urea
CID 32532589

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid (CID 104833640) is 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is O=C(NCCC1CCCO1)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
The InChIKey is JWGVOFUZUVNQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c17-12-10(13(18)19)4-1-5-11(12)16-14(20)15-7-6-9-3-2-8-21-9/h1,4-5,9,17H,2-3,6-8H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid?
2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid is sourced from PubChem (CID 104833640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).