2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid

C15H18FNO3 — CID 174204103

IUPAC2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid
SMILESC=C(OCC)c1ccc(C2CCCN2C(=O)O)cc1F
InChIInChI=1S/C15H18FNO3/c1-3-20-10(2)12-7-6-11(9-13(12)16)14-5-4-8-17(14)15(18)19/h6-7,9,14H,2-5,8H2,1H3,(H,18,19)
InChIKeyGZOQOVHVKHVTGO-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.65
Rot. Bonds4

About 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid

2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid (PubChem CID 174204103) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid
PubChem CID174204103
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid
SMILESC=C(OCC)c1ccc(C2CCCN2C(=O)O)cc1F
InChIInChI=1S/C15H18FNO3/c1-3-20-10(2)12-7-6-11(9-13(12)16)14-5-4-8-17(14)15(18)19/h6-7,9,14H,2-5,8H2,1H3,(H,18,19)
InChIKeyGZOQOVHVKHVTGO-UHFFFAOYSA-N
XLogP3.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(1-fluoroethenyl)pyrrolidine-1-carboxylate
CID 15284828
benzyl (2S)-2-[(E)-2-fluoroethenyl]pyrrolidine-1-carboxylate
CID 134862743
benzyl (2R,3S)-4-methylene-2-phenyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453101
benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 145453123
Tert-butyl 2-(4-(hydroxymethyl)phenyl)pyrrolidine-1-carboxylate
CID 67109434
Tert-butyl 2-phenyl-1,3-oxazolidine-3-carboxylate
CID 134948054
Benzyl 4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 22977749
3-[(2R)-1-fluoropropan-2-yl]-4,5-diphenyl-1,3-oxazolidin-2-one
CID 53664408
3-[(R)-[4-(3,6-dihydro-2H-pyran-4-yl)-3-fluorophenyl]-hydroxymethyl]-1,3-oxazolidin-2-one
CID 53871207
tert-butyl N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-N-methyl-carbamate
CID 58070399
(6R)-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-3-[(1S)-1-(4-methylphenyl)ethyl]-1,3-oxazinan-2-one
CID 58109238
Tert-butyl 2-(2,5-difluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 58335834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid (CID 174204103) is 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid is C=C(OCC)c1ccc(C2CCCN2C(=O)O)cc1F.
What is the InChIKey of 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GZOQOVHVKHVTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-20-10(2)12-7-6-11(9-13(12)16)14-5-4-8-17(14)15(18)19/h6-7,9,14H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174204103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).