N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide

C10H13NO4 — CID 3082321

IUPACN-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide
SMILESCC(=O)NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,13-15H,5H2,1H3,(H,11,12)/t10-/m0/s1
InChIKeyWEFKVTFPZQEBGF-JTQLQIEISA-N
MW211.22 g/mol
LogP0.27
Rot. Bonds3

About N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide

N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 3082321) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide
PubChem CID3082321
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC NameN-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide
SMILESCC(=O)NC[C@H](O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,13-15H,5H2,1H3,(H,11,12)/t10-/m0/s1
InChIKeyWEFKVTFPZQEBGF-JTQLQIEISA-N
XLogP0.27
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide?
The IUPAC name of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide (CID 3082321) is N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide.
What is the SMILES notation for N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide?
The canonical SMILES for N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide is CC(=O)NC[C@H](O)c1ccc(O)c(O)c1.
What is the InChIKey of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide?
The InChIKey is WEFKVTFPZQEBGF-JTQLQIEISA-N. The full InChI is InChI=1S/C10H13NO4/c1-6(12)11-5-10(15)7-2-3-8(13)9(14)4-7/h2-4,10,13-15H,5H2,1H3,(H,11,12)/t10-/m0/s1.
What are the key properties of N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide?
N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 211.22 g/mol, XLogP of 0.27, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 3082321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).