3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide

C17H22N2O6 — CID 131968744

IUPAC3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide
SMILESCC(C(=O)N1CCC1C=O)N(C)C(=O)C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H22N2O6/c1-10(16(24)19-6-5-12(19)9-20)18(2)17(25)15(23)8-11-3-4-13(21)14(22)7-11/h3-4,7,9-10,12,15,21-23H,5-6,8H2,1-2H3
InChIKeyIKDHVLNZDNRCDY-UHFFFAOYSA-N
MW350.37 g/mol
LogP-0.35
Rot. Bonds6

About 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide

3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide (PubChem CID 131968744) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide
PubChem CID131968744
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide
SMILESCC(C(=O)N1CCC1C=O)N(C)C(=O)C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C17H22N2O6/c1-10(16(24)19-6-5-12(19)9-20)18(2)17(25)15(23)8-11-3-4-13(21)14(22)7-11/h3-4,7,9-10,12,15,21-23H,5-6,8H2,1-2H3
InChIKeyIKDHVLNZDNRCDY-UHFFFAOYSA-N
XLogP-0.35
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-cyclohexyl 1-[6-(3,4-dihydroxyphenyl)-5-hydroxy-2-methyl-4-oxohexanoyl]azetidine-2-carbothioate
CID 169430768
(2S)-N-[2-(dimethylamino)ethyl]-1-[3-[[(2R)-2-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoyl]amino]-2-methylpropanoyl]azetidine-2-carboxamide
CID 163631383
(2R)-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51694121
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 102780640
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-methyl-N-(4-methylpentan-2-yl)propanamide
CID 61165243
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 61148268
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
3-(3,4-dihydroxyphenyl)-2-hydroxypropanehydrazide
CID 53245952

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide (CID 131968744) is 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide is CC(C(=O)N1CCC1C=O)N(C)C(=O)C(O)Cc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide?
The InChIKey is IKDHVLNZDNRCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-10(16(24)19-6-5-12(19)9-20)18(2)17(25)15(23)8-11-3-4-13(21)14(22)7-11/h3-4,7,9-10,12,15,21-23H,5-6,8H2,1-2H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide?
3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide has a molecular weight of 350.37 g/mol, XLogP of -0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-N-[1-(2-formylazetidin-1-yl)-1-oxopropan-2-yl]-2-hydroxy-N-methylpropanamide is sourced from PubChem (CID 131968744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).