ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate

C18H18FNO2 — CID 102424897

IUPACethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)C1(F)C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H18FNO2/c1-2-22-17(21)18(19)16(15-11-7-4-8-12-15)20(18)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyPCBAACAHHHKJLV-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.47
Rot. Bonds5

About ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate

ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate (PubChem CID 102424897) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate
PubChem CID102424897
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Nameethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)C1(F)C(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C18H18FNO2/c1-2-22-17(21)18(19)16(15-11-7-4-8-12-15)20(18)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3
InChIKeyPCBAACAHHHKJLV-UHFFFAOYSA-N
XLogP3.47
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.47
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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CID 72064
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CID 2838690
Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Ethyl 1-[2-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 3246748
methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
Ethyl 1-(4-biphenylylmethyl)-2-piperidinecarboxylate
CID 2838651
Ethyl-piperidyl-diphenylacetate
CID 226492
Bietamiverine Hydrochloride
CID 72063
Bietamiverine dihydrochloride
CID 197773
Ethyl alpha-phenyl-1-piperidineacetate
CID 202135

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate (CID 102424897) is ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate is CCOC(=O)C1(F)C(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate?
The InChIKey is PCBAACAHHHKJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c1-2-22-17(21)18(19)16(15-11-7-4-8-12-15)20(18)13-14-9-5-3-6-10-14/h3-12,16H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate?
ethyl 1-benzyl-2-fluoro-3-phenylaziridine-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 3.47, 5 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-phenylaziridine-2-carboxylate is sourced from PubChem (CID 102424897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).