4-(3-formylphenyl)-3,4-dihydroxybutanamide

C11H13NO4 — CID 171898794

IUPAC4-(3-formylphenyl)-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1cccc(C=O)c1
InChIInChI=1S/C11H13NO4/c12-10(15)5-9(14)11(16)8-3-1-2-7(4-8)6-13/h1-4,6,9,11,14,16H,5H2,(H2,12,15)
InChIKeyKLRIUTXKZRCEAY-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.23
Rot. Bonds5

About 4-(3-formylphenyl)-3,4-dihydroxybutanamide

4-(3-formylphenyl)-3,4-dihydroxybutanamide (PubChem CID 171898794) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-(3-formylphenyl)-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-(3-formylphenyl)-3,4-dihydroxybutanamide
PubChem CID171898794
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name4-(3-formylphenyl)-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1cccc(C=O)c1
InChIInChI=1S/C11H13NO4/c12-10(15)5-9(14)11(16)8-3-1-2-7(4-8)6-13/h1-4,6,9,11,14,16H,5H2,(H2,12,15)
InChIKeyKLRIUTXKZRCEAY-UHFFFAOYSA-N
XLogP-0.23
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminophenyl)-3,4-dihydroxybutanamide
CID 171898668
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3,4-dihydroxy-4-phenylbutanamide
CID 171898569
4-[3-(chloromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171898699
2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171899481
3,4-dihydroxy-4-naphthalen-2-ylbutanamide
CID 171899360
4-[4-formyl-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900047
methyl 2-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]acetate
CID 171899743
1-[3-(4-amino-1,2-dihydroxy-4-oxobutyl)phenyl]cyclopropane-1-carboxylic acid
CID 171899979
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171869851
3-(1-hydroxy-2,2-dimethylpropyl)benzaldehyde
CID 115019110
4-(3,5-diformylphenyl)-3,4-dihydroxybutanoic acid
CID 171877975

Frequently Asked Questions

What is the IUPAC name of 4-(3-formylphenyl)-3,4-dihydroxybutanamide?
The IUPAC name of 4-(3-formylphenyl)-3,4-dihydroxybutanamide (CID 171898794) is 4-(3-formylphenyl)-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-(3-formylphenyl)-3,4-dihydroxybutanamide?
The canonical SMILES for 4-(3-formylphenyl)-3,4-dihydroxybutanamide is NC(=O)CC(O)C(O)c1cccc(C=O)c1.
What is the InChIKey of 4-(3-formylphenyl)-3,4-dihydroxybutanamide?
The InChIKey is KLRIUTXKZRCEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c12-10(15)5-9(14)11(16)8-3-1-2-7(4-8)6-13/h1-4,6,9,11,14,16H,5H2,(H2,12,15).
What are the key properties of 4-(3-formylphenyl)-3,4-dihydroxybutanamide?
4-(3-formylphenyl)-3,4-dihydroxybutanamide has a molecular weight of 223.23 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formylphenyl)-3,4-dihydroxybutanamide is sourced from PubChem (CID 171898794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).