(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile

C16H19N3O3 — CID 102308783

IUPAC(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile
SMILESC=CCN[C@H](C#N)[C@H]1[C@@H](OC)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H19N3O3/c1-4-9-18-13(10-17)14-15(22-3)16(20)19(14)11-5-7-12(21-2)8-6-11/h4-8,13-15,18H,1,9H2,2-3H3/t13-,14+,15-/m1/s1
InChIKeyUFEBVQASDXFGSH-QLFBSQMISA-N
MW301.35 g/mol
LogP1.09
Rot. Bonds7

About (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile

(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile (PubChem CID 102308783) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile.

Molecular Properties

Compound Name(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile
PubChem CID102308783
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile
SMILESC=CCN[C@H](C#N)[C@H]1[C@@H](OC)C(=O)N1c1ccc(OC)cc1
InChIInChI=1S/C16H19N3O3/c1-4-9-18-13(10-17)14-15(22-3)16(20)19(14)11-5-7-12(21-2)8-6-11/h4-8,13-15,18H,1,9H2,2-3H3/t13-,14+,15-/m1/s1
InChIKeyUFEBVQASDXFGSH-QLFBSQMISA-N
XLogP1.09
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile?
The IUPAC name of (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile (CID 102308783) is (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile.
What is the SMILES notation for (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile?
The canonical SMILES for (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile is C=CCN[C@H](C#N)[C@H]1[C@@H](OC)C(=O)N1c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile?
The InChIKey is UFEBVQASDXFGSH-QLFBSQMISA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-9-18-13(10-17)14-15(22-3)16(20)19(14)11-5-7-12(21-2)8-6-11/h4-8,13-15,18H,1,9H2,2-3H3/t13-,14+,15-/m1/s1.
What are the key properties of (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile?
(2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile has a molecular weight of 301.35 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-2-(prop-2-enylamino)acetonitrile is sourced from PubChem (CID 102308783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).