methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate

C21H20N2O6 — CID 134132527

IUPACmethyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6/c1-28-19-18(15-9-6-10-17(12-15)23(26)27)22(20(19)24)13-16(21(25)29-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1
InChIKeyJHGSYYYIROXYRC-SBSMOFILSA-N
MW396.40 g/mol
LogP2.75
Rot. Bonds7

About methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate

methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (PubChem CID 134132527) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
PubChem CID134132527
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6/c1-28-19-18(15-9-6-10-17(12-15)23(26)27)22(20(19)24)13-16(21(25)29-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1
InChIKeyJHGSYYYIROXYRC-SBSMOFILSA-N
XLogP2.75
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate (CID 134132527) is methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)CN1C(=O)[C@@H](OC)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
The InChIKey is JHGSYYYIROXYRC-SBSMOFILSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-19-18(15-9-6-10-17(12-15)23(26)27)22(20(19)24)13-16(21(25)29-2)11-14-7-4-3-5-8-14/h3-12,18-19H,13H2,1-2H3/b16-11+/t18-,19+/m1/s1.
What are the key properties of methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate has a molecular weight of 396.40 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(2R,3S)-3-methoxy-2-(3-nitrophenyl)-4-oxoazetidin-1-yl]methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 134132527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).