(3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one

C13H16N2O2 — CID 163620280

IUPAC(3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one
SMILESC=C(C1=CC=NC(C)C1)[C@H]1C(=O)N[C@@H]1C(=C)O
InChIInChI=1S/C13H16N2O2/c1-7-6-10(4-5-14-7)8(2)11-12(9(3)16)15-13(11)17/h4-5,7,11-12,16H,2-3,6H2,1H3,(H,15,17)/t7?,11-,12-/m1/s1
InChIKeyHNNIRKUADWVCGY-VBPORKNPSA-N
MW232.28 g/mol
LogP1.52
Rot. Bonds3

About (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one

(3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one (PubChem CID 163620280) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one
PubChem CID163620280
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one
SMILESC=C(C1=CC=NC(C)C1)[C@H]1C(=O)N[C@@H]1C(=C)O
InChIInChI=1S/C13H16N2O2/c1-7-6-10(4-5-14-7)8(2)11-12(9(3)16)15-13(11)17/h4-5,7,11-12,16H,2-3,6H2,1H3,(H,15,17)/t7?,11-,12-/m1/s1
InChIKeyHNNIRKUADWVCGY-VBPORKNPSA-N
XLogP1.52
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one (CID 163620280) is (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one is C=C(C1=CC=NC(C)C1)[C@H]1C(=O)N[C@@H]1C(=C)O.
What is the InChIKey of (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one?
The InChIKey is HNNIRKUADWVCGY-VBPORKNPSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-7-6-10(4-5-14-7)8(2)11-12(9(3)16)15-13(11)17/h4-5,7,11-12,16H,2-3,6H2,1H3,(H,15,17)/t7?,11-,12-/m1/s1.
What are the key properties of (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one?
(3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one has a molecular weight of 232.28 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-hydroxyethenyl)-3-[1-(2-methyl-2,3-dihydropyridin-4-yl)ethenyl]azetidin-2-one is sourced from PubChem (CID 163620280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).