N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide

C8H15NO4 — CID 87077819

IUPACN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide
SMILESCC=CC(=O)NC(CO)(CO)CO
InChIInChI=1S/C8H15NO4/c1-2-3-7(13)9-8(4-10,5-11)6-12/h2-3,10-12H,4-6H2,1H3,(H,9,13)
InChIKeySXEYWKCENOOQQY-UHFFFAOYSA-N
MW189.21 g/mol
LogP-1.61
Rot. Bonds5

About N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide

N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide (PubChem CID 87077819) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide.

Molecular Properties

Compound NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide
PubChem CID87077819
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC NameN-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide
SMILESCC=CC(=O)NC(CO)(CO)CO
InChIInChI=1S/C8H15NO4/c1-2-3-7(13)9-8(4-10,5-11)6-12/h2-3,10-12H,4-6H2,1H3,(H,9,13)
InChIKeySXEYWKCENOOQQY-UHFFFAOYSA-N
XLogP-1.61
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide?
The IUPAC name of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide (CID 87077819) is N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide.
What is the SMILES notation for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide?
The canonical SMILES for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide is CC=CC(=O)NC(CO)(CO)CO.
What is the InChIKey of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide?
The InChIKey is SXEYWKCENOOQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4/c1-2-3-7(13)9-8(4-10,5-11)6-12/h2-3,10-12H,4-6H2,1H3,(H,9,13).
What are the key properties of N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide?
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide has a molecular weight of 189.21 g/mol, XLogP of -1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]but-2-enamide is sourced from PubChem (CID 87077819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).