ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate

C14H16FNO2 — CID 154719265

IUPACethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C14H16FNO2/c1-2-18-14(17)12-9-16(10-13(12)15)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyXSWFVPNGAVDKRN-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.29
Rot. Bonds4

About ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate

ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate (PubChem CID 154719265) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate
PubChem CID154719265
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Nameethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(F)CN(Cc2ccccc2)C1
InChIInChI=1S/C14H16FNO2/c1-2-18-14(17)12-9-16(10-13(12)15)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyXSWFVPNGAVDKRN-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate (CID 154719265) is ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=C(F)CN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is XSWFVPNGAVDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-2-18-14(17)12-9-16(10-13(12)15)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate?
ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 249.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-fluoro-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 154719265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).