methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate

C18H14N2O4 — CID 11186331

IUPACmethyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O4/c1-24-18(23)15-14(11-7-3-2-4-8-11)19(15)20-16(21)12-9-5-6-10-13(12)17(20)22/h2-10,14-15H,1H3/t14-,15+,19?/m1/s1
InChIKeyMPGBLQZAVNOLNL-DALSXFDMSA-N
MW322.32 g/mol
LogP1.80
Rot. Bonds3

About methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate

methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate (PubChem CID 11186331) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
PubChem CID11186331
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Namemethyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)N1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O4/c1-24-18(23)15-14(11-7-3-2-4-8-11)19(15)20-16(21)12-9-5-6-10-13(12)17(20)22/h2-10,14-15H,1H3/t14-,15+,19?/m1/s1
InChIKeyMPGBLQZAVNOLNL-DALSXFDMSA-N
XLogP1.80
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927133
methyl 3-(bromomethyl)-1-(1,3-dioxoisoindol-2-yl)aziridine-2-carboxylate
CID 4196861
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (4R,5S)-3-methyl-2-oxo-1,5-diphenylimidazolidine-4-carboxylate
CID 11220613
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
CID 23266537
2-[(2S,3R)-2-(4-methoxyphenyl)-3-[N-(4-nitrophenyl)-C-phenylcarbonimidoyl]aziridin-1-yl]isoindole-1,3-dione
CID 132572475
1-O-tert-butyl 2-O-methyl (2S,3S,4R,5R)-3,4-dihydroxy-5-phenylpyrrolidine-1,2-dicarboxylate
CID 56934741
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
(3-methoxycarbonyl-4-phenyl-1-propan-2-ylazetidin-2-ylidene)tungsten
CID 177462596
2-(2,2-dimethyl-3-phenylaziridin-1-yl)isoindole-1,3-dione
CID 13275802

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate (CID 11186331) is methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)N1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate?
The InChIKey is MPGBLQZAVNOLNL-DALSXFDMSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-24-18(23)15-14(11-7-3-2-4-8-11)19(15)20-16(21)12-9-5-6-10-13(12)17(20)22/h2-10,14-15H,1H3/t14-,15+,19?/m1/s1.
What are the key properties of methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate?
methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 11186331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).