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

C13H17NO4 — CID 6434092

IUPAC(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(CO)(CO)CO
InChIInChI=1S/C13H17NO4/c15-8-13(9-16,10-17)14-12(18)7-6-11-4-2-1-3-5-11/h1-7,15-17H,8-10H2,(H,14,18)/b7-6+
InChIKeyMMWIQMZOZJKIKO-VOTSOKGWSA-N
MW251.28 g/mol
LogP-0.47
Rot. Bonds6

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

(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide (PubChem CID 6434092) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide
PubChem CID6434092
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(CO)(CO)CO
InChIInChI=1S/C13H17NO4/c15-8-13(9-16,10-17)14-12(18)7-6-11-4-2-1-3-5-11/h1-7,15-17H,8-10H2,(H,14,18)/b7-6+
InChIKeyMMWIQMZOZJKIKO-VOTSOKGWSA-N
XLogP-0.47
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.47
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 (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide (CID 6434092) is (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NC(CO)(CO)CO.
What is the InChIKey of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide?
The InChIKey is MMWIQMZOZJKIKO-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H17NO4/c15-8-13(9-16,10-17)14-12(18)7-6-11-4-2-1-3-5-11/h1-7,15-17H,8-10H2,(H,14,18)/b7-6+.
What are the key properties of (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide?
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 251.28 g/mol, XLogP of -0.47, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6434092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).