N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

C8H15NO3 — CID 20603689

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(CC)(CO)CO
InChIInChI=1S/C8H15NO3/c1-3-7(12)9-8(4-2,5-10)6-11/h3,10-11H,1,4-6H2,2H3,(H,9,12)
InChIKeyHTOPLWVKTQRDOD-UHFFFAOYSA-N
MW173.21 g/mol
LogP-0.58
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (PubChem CID 20603689) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
PubChem CID20603689
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide
SMILESC=CC(=O)NC(CC)(CO)CO
InChIInChI=1S/C8H15NO3/c1-3-7(12)9-8(4-2,5-10)6-11/h3,10-11H,1,4-6H2,2H3,(H,9,12)
InChIKeyHTOPLWVKTQRDOD-UHFFFAOYSA-N
XLogP-0.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide (CID 20603689) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is C=CC(=O)NC(CC)(CO)CO.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
The InChIKey is HTOPLWVKTQRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-7(12)9-8(4-2,5-10)6-11/h3,10-11H,1,4-6H2,2H3,(H,9,12).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide has a molecular weight of 173.21 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]prop-2-enamide is sourced from PubChem (CID 20603689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).