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

C15H18FNO3 — CID 174161744

IUPAC(2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid
SMILESC=C(OCC)c1ccc([C@@H]2CCCN2C(=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)/t14-/m0/s1
InChIKeyGZOQOVHVKHVTGO-AWEZNQCLSA-N
MW279.31 g/mol
LogP3.65
Rot. Bonds4

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

(2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid (PubChem CID 174161744) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid
PubChem CID174161744
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name(2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid
SMILESC=C(OCC)c1ccc([C@@H]2CCCN2C(=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)/t14-/m0/s1
InChIKeyGZOQOVHVKHVTGO-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid (CID 174161744) is (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid is C=C(OCC)c1ccc([C@@H]2CCCN2C(=O)O)cc1F.
What is the InChIKey of (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is GZOQOVHVKHVTGO-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid?
(2S)-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 (2S)-2-[4-(1-ethoxyethenyl)-3-fluorophenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174161744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).