1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate

C21H23NO4 — CID 91191519

IUPAC1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](CCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-25-20(23)19-18(14-13-16-9-5-3-6-10-16)22(19)21(24)26-15-17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19+,22?/m0/s1
InChIKeyMXLDZPQAVORAJK-ZKTCVHQMSA-N
MW353.42 g/mol
LogP3.57
Rot. Bonds7

About 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate

1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate (PubChem CID 91191519) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
PubChem CID91191519
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](CCc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4/c1-2-25-20(23)19-18(14-13-16-9-5-3-6-10-16)22(19)21(24)26-15-17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19+,22?/m0/s1
InChIKeyMXLDZPQAVORAJK-ZKTCVHQMSA-N
XLogP3.57
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.57
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

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CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
1-O-benzyl 2-O-ethyl (2S,3S,5S)-3,5-diformylpyrrolidine-1,2-dicarboxylate
CID 16719532
2-O-benzyl 3-O-ethyl (1R,3S,4S,5R,6S)-5,6-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 87056734
3-O-benzyl 4-O-ethyl (1S,4S,5R)-2,6-dioxa-3-azabicyclo[3.1.0]hexane-3,4-dicarboxylate
CID 132819673
7-O-benzyl 2-O-ethyl 7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 118353248
1-O-benzyl 2-O-ethyl (2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylate;(2S)-4-fluoro-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 158120417
1-O-benzyl 2-O-ethyl (2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 86597994
1-O-ethyl 2-O-methyl 3-propylaziridine-1,2-dicarboxylate
CID 85373599
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
3-phenylmethoxycarbonyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate (CID 91191519) is 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@H](CCc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate?
The InChIKey is MXLDZPQAVORAJK-ZKTCVHQMSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-25-20(23)19-18(14-13-16-9-5-3-6-10-16)22(19)21(24)26-15-17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3/t18-,19+,22?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate?
1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate has a molecular weight of 353.42 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-ethyl (2R,3S)-3-(2-phenylethyl)aziridine-1,2-dicarboxylate is sourced from PubChem (CID 91191519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).