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

C14H17NO5 — CID 107264659

IUPAC4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCC1CCCO1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C14H17NO5/c16-12-5-3-9(14(18)19)8-11(12)15-13(17)6-4-10-2-1-7-20-10/h3,5,8,10,16H,1-2,4,6-7H2,(H,15,17)(H,18,19)
InChIKeyCSOYOPXSPBYGJV-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.99
Rot. Bonds5

About 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid

4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid (PubChem CID 107264659) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid
PubChem CID107264659
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCC1CCCO1)Nc1cc(C(=O)O)ccc1O
InChIInChI=1S/C14H17NO5/c16-12-5-3-9(14(18)19)8-11(12)15-13(17)6-4-10-2-1-7-20-10/h3,5,8,10,16H,1-2,4,6-7H2,(H,15,17)(H,18,19)
InChIKeyCSOYOPXSPBYGJV-UHFFFAOYSA-N
XLogP1.99
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 65157363
3-amino-4-[3-(oxan-2-yl)propanoylamino]benzoic acid
CID 63952709
2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
5-iodo-2-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 63111350
N-(2,5-dibromophenyl)-3-(oxolan-2-yl)propanamide
CID 55611657
N-[2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 55629222
N-(2-chlorophenyl)-3-[(2R)-oxolan-2-yl]propanamide
CID 39087895
N-(5-bromo-2-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 60794150
N-(4-amino-2-methylphenyl)-3-(oxan-2-yl)propanamide
CID 63951302
N-(2-bromo-4-chlorophenyl)-3-(oxolan-2-yl)propanamide
CID 81027186
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
N-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 96569116

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid (CID 107264659) is 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid is O=C(CCC1CCCO1)Nc1cc(C(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
The InChIKey is CSOYOPXSPBYGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c16-12-5-3-9(14(18)19)8-11(12)15-13(17)6-4-10-2-1-7-20-10/h3,5,8,10,16H,1-2,4,6-7H2,(H,15,17)(H,18,19).
What are the key properties of 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid?
4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-(oxolan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 107264659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).