(E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide

C9H15NO3 — CID 146284781

IUPAC(E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide
SMILESC/C=C/C(=O)N[C@H]1COCC[C@@H]1O
InChIInChI=1S/C9H15NO3/c1-2-3-9(12)10-7-6-13-5-4-8(7)11/h2-3,7-8,11H,4-6H2,1H3,(H,10,12)/b3-2+/t7-,8-/m0/s1
InChIKeyKIXRRRNKRMAUSE-HZIBQTDNSA-N
MW185.22 g/mol
LogP-0.17
Rot. Bonds2

About (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide

(E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide (PubChem CID 146284781) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide
PubChem CID146284781
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide
SMILESC/C=C/C(=O)N[C@H]1COCC[C@@H]1O
InChIInChI=1S/C9H15NO3/c1-2-3-9(12)10-7-6-13-5-4-8(7)11/h2-3,7-8,11H,4-6H2,1H3,(H,10,12)/b3-2+/t7-,8-/m0/s1
InChIKeyKIXRRRNKRMAUSE-HZIBQTDNSA-N
XLogP-0.17
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
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 (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide?
The IUPAC name of (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide (CID 146284781) is (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide?
The canonical SMILES for (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide is C/C=C/C(=O)N[C@H]1COCC[C@@H]1O.
What is the InChIKey of (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide?
The InChIKey is KIXRRRNKRMAUSE-HZIBQTDNSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-3-9(12)10-7-6-13-5-4-8(7)11/h2-3,7-8,11H,4-6H2,1H3,(H,10,12)/b3-2+/t7-,8-/m0/s1.
What are the key properties of (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide?
(E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide has a molecular weight of 185.22 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S,4S)-4-hydroxyoxan-3-yl]but-2-enamide is sourced from PubChem (CID 146284781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).