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

C16H18N2O2 — CID 135019227

IUPAC2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile
SMILESCO[C@@H]1C(=O)N(C(C)(C)C#N)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-16(2,11-17)18-13(14(20-3)15(18)19)10-9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyZLVGILPOYKBFGH-HOQBHHMFSA-N
MW270.33 g/mol
LogP2.23
Rot. Bonds4

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

2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile (PubChem CID 135019227) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile
PubChem CID135019227
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile
SMILESCO[C@@H]1C(=O)N(C(C)(C)C#N)[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C16H18N2O2/c1-16(2,11-17)18-13(14(20-3)15(18)19)10-9-12-7-5-4-6-8-12/h4-10,13-14H,1-3H3/b10-9+/t13-,14+/m1/s1
InChIKeyZLVGILPOYKBFGH-HOQBHHMFSA-N
XLogP2.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-methylpropanenitrile?
The IUPAC name of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile (CID 135019227) is 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile is CO[C@@H]1C(=O)N(C(C)(C)C#N)[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-methylpropanenitrile?
The InChIKey is ZLVGILPOYKBFGH-HOQBHHMFSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2,11-17)18-13(14(20-3)15(18)19)10-9-12-7-5-4-6-8-12/h4-10,13-14H,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-methylpropanenitrile?
2-[(3S,4R)-3-methoxy-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-2-methylpropanenitrile has a molecular weight of 270.33 g/mol, XLogP of 2.23, 4 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-methylpropanenitrile is sourced from PubChem (CID 135019227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).