methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate

C14H17NO4 — CID 23266537

IUPACmethyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)CCN1[C@H](C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-11(16)8-9-15-12(13(15)14(17)19-2)10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/t12-,13-,15?/m0/s1
InChIKeyLOEUGSLBOTVFSW-QNIGDANOSA-N
MW263.29 g/mol
LogP1.15
Rot. Bonds5

About methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate

methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate (PubChem CID 23266537) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
PubChem CID23266537
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate
SMILESCOC(=O)CCN1[C@H](C(=O)OC)[C@@H]1c1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-11(16)8-9-15-12(13(15)14(17)19-2)10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/t12-,13-,15?/m0/s1
InChIKeyLOEUGSLBOTVFSW-QNIGDANOSA-N
XLogP1.15
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
methyl (2S,3S)-1-methyl-3-phenylaziridine-2-carboxylate
CID 101194105
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
methyl (4R,5S)-3-methyl-2-oxo-1,5-diphenylimidazolidine-4-carboxylate
CID 11220613
methyl (2R,4R,5R)-1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methoxyphenyl)-3-phenylimidazolidine-4-carboxylate
CID 122209072
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2S,3R)-1-(1,3-dioxoisoindol-2-yl)-3-phenylaziridine-2-carboxylate
CID 11186331
dimethyl (3S,4S,5S)-1-(2-methoxy-2-oxoethyl)-2-oxo-5-phenylpyrrolidine-3,4-dicarboxylate
CID 15314815
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate (CID 23266537) is methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate is COC(=O)CCN1[C@H](C(=O)OC)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate?
The InChIKey is LOEUGSLBOTVFSW-QNIGDANOSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-11(16)8-9-15-12(13(15)14(17)19-2)10-6-4-3-5-7-10/h3-7,12-13H,8-9H2,1-2H3/t12-,13-,15?/m0/s1.
What are the key properties of methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate?
methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-(3-methoxy-3-oxopropyl)-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 23266537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).