ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate

C20H22FNO2 — CID 135062486

IUPACethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(F)C(CCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C20H22FNO2/c1-2-24-19(23)20(21)18(14-13-16-9-5-3-6-10-16)22(20)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyOBFVUFJRQBCZEX-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.73
Rot. Bonds7

About ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate

ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate (PubChem CID 135062486) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate
PubChem CID135062486
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Nameethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1(F)C(CCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C20H22FNO2/c1-2-24-19(23)20(21)18(14-13-16-9-5-3-6-10-16)22(20)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3
InChIKeyOBFVUFJRQBCZEX-UHFFFAOYSA-N
XLogP3.73
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
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Ethyl-piperidyl-diphenylacetate
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Bietamiverine Hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate (CID 135062486) is ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate is CCOC(=O)C1(F)C(CCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate?
The InChIKey is OBFVUFJRQBCZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-2-24-19(23)20(21)18(14-13-16-9-5-3-6-10-16)22(20)15-17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3.
What are the key properties of ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate?
ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-2-fluoro-3-(2-phenylethyl)aziridine-2-carboxylate is sourced from PubChem (CID 135062486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).