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

C16H18N2O3 — CID 16756605

IUPAC2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile
SMILESCO[C@@H]1C(=O)N(C(C)(C)C#N)[C@@H]1[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-16(2,9-17)18-11(14(20-3)15(18)19)13-12(21-13)10-7-5-4-6-8-10/h4-8,11-14H,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyORCZOVVOYUZAAZ-RFGFWPKPSA-N
MW286.33 g/mol
LogP1.65
Rot. Bonds4

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

2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile (PubChem CID 16756605) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile
PubChem CID16756605
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile
SMILESCO[C@@H]1C(=O)N(C(C)(C)C#N)[C@@H]1[C@@H]1O[C@H]1c1ccccc1
InChIInChI=1S/C16H18N2O3/c1-16(2,9-17)18-11(14(20-3)15(18)19)13-12(21-13)10-7-5-4-6-8-10/h4-8,11-14H,1-3H3/t11-,12+,13+,14+/m1/s1
InChIKeyORCZOVVOYUZAAZ-RFGFWPKPSA-N
XLogP1.65
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4R,5R)-3-phenyl-6-prop-2-enyl-4-(tributylstannylmethyl)-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 15470883
2-[(2S,3S)-3-methoxy-2-(2-methyl-3-phenyloxiran-2-yl)-4-oxoazetidin-1-yl]-2-methylpropanenitrile
CID 134867352
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-methylbuta-2,3-dienyl]-3-phenylmethoxyazetidin-2-one
CID 135071348
(3R,4S)-1-buta-2,3-dienyl-4-[(1R)-1-methoxy-2-phenylbuta-2,3-dienyl]-3-phenylmethoxyazetidin-2-one
CID 135071615
(3R,4S)-1-buta-2,3-dienyl-3-methoxy-4-[(1R)-1-methoxy-2-phenylbuta-2,3-dienyl]azetidin-2-one
CID 135072182
(1S,3R,4S,5R)-4-hydroxy-3-phenyl-6-propan-2-yl-2-oxa-6-azabicyclo[3.2.0]heptan-7-one
CID 139192787
(3S,4R)-1-tert-butyl-4-(cyclohexen-1-yl)-3-phenylmethoxyazetidin-2-one
CID 11392845
(1S,3'S,4S,5R)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one
CID 11415253
(3R,4S)-3-methoxy-1-(2-methylprop-2-enyl)-4-[(2R)-3-phenyl-2,5-dihydrofuran-2-yl]azetidin-2-one
CID 101549267
(3S,4R)-3-methoxy-1-(2-methylprop-2-enyl)-4-[(2S)-3-phenyl-2,5-dihydrofuran-2-yl]azetidin-2-one
CID 101549268
(1R,3'R,4R,5S)-3'-phenylmethoxy-1'-prop-2-enylspiro[7-oxabicyclo[2.2.1]hept-2-ene-5,4'-azetidine]-2'-one
CID 101745823
(3S,4R,6S,8S)-6,8-bis(ethenyl)-3-phenylmethoxy-1-prop-2-enyl-7-oxa-1-azaspiro[3.4]octan-2-one
CID 101745826

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile (CID 16756605) is 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile is CO[C@@H]1C(=O)N(C(C)(C)C#N)[C@@H]1[C@@H]1O[C@H]1c1ccccc1.
What is the InChIKey of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile?
The InChIKey is ORCZOVVOYUZAAZ-RFGFWPKPSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(2,9-17)18-11(14(20-3)15(18)19)13-12(21-13)10-7-5-4-6-8-10/h4-8,11-14H,1-3H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile?
2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile has a molecular weight of 286.33 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-methoxy-2-oxo-4-[(2S,3S)-3-phenyloxiran-2-yl]azetidin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 16756605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).