N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide

C8H15NO4 — CID 140606094

IUPACN-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide
SMILESCC(O)=CC(=O)N(C)CC(O)CO
InChIInChI=1S/C8H15NO4/c1-6(11)3-8(13)9(2)4-7(12)5-10/h3,7,10-12H,4-5H2,1-2H3
InChIKeyOKPDABWRAKVULK-UHFFFAOYSA-N
MW189.21 g/mol
LogP-0.74
Rot. Bonds4

About N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide

N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide (PubChem CID 140606094) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide
PubChem CID140606094
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC NameN-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide
SMILESCC(O)=CC(=O)N(C)CC(O)CO
InChIInChI=1S/C8H15NO4/c1-6(11)3-8(13)9(2)4-7(12)5-10/h3,7,10-12H,4-5H2,1-2H3
InChIKeyOKPDABWRAKVULK-UHFFFAOYSA-N
XLogP-0.74
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide (CID 140606094) is N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide is CC(O)=CC(=O)N(C)CC(O)CO.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide?
The InChIKey is OKPDABWRAKVULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-6(11)3-8(13)9(2)4-7(12)5-10/h3,7,10-12H,4-5H2,1-2H3.
What are the key properties of N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide?
N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide has a molecular weight of 189.21 g/mol, XLogP of -0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-hydroxy-N-methylbut-2-enamide is sourced from PubChem (CID 140606094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).