2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal

C16H19NO3 — CID 135019228

IUPAC2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal
SMILESCO[C@@H]1C(=O)N(C(C)(C)C=O)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-16(2,11-18)17-13(14(20-3)15(17)19)10-9-12-7-5-4-6-8-12/h4-11,13-14H,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyNLYPOIQAIXELAZ-HOQBHHMFSA-N
MW273.33 g/mol
LogP1.90
Rot. Bonds5

About 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal

2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal (PubChem CID 135019228) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal.

Molecular Properties

Compound Name2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal
PubChem CID135019228
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal
SMILESCO[C@@H]1C(=O)N(C(C)(C)C=O)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C16H19NO3/c1-16(2,11-18)17-13(14(20-3)15(17)19)10-9-12-7-5-4-6-8-12/h4-11,13-14H,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyNLYPOIQAIXELAZ-HOQBHHMFSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal?
The IUPAC name of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal (CID 135019228) is 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal.
What is the SMILES notation for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal?
The canonical SMILES for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal is CO[C@@H]1C(=O)N(C(C)(C)C=O)[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal?
The InChIKey is NLYPOIQAIXELAZ-HOQBHHMFSA-N. The full InChI is InChI=1S/C16H19NO3/c1-16(2,11-18)17-13(14(20-3)15(17)19)10-9-12-7-5-4-6-8-12/h4-11,13-14H,1-3H3/b10-9+/t13-,14+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal?
2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal has a molecular weight of 273.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanal is sourced from PubChem (CID 135019228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).