4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid

C15H20FNO2 — CID 124607869

IUPAC4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid
SMILESC[C@H]1C[C@@H](c2ccccc2F)N(CCCC(=O)O)C1
InChIInChI=1S/C15H20FNO2/c1-11-9-14(12-5-2-3-6-13(12)16)17(10-11)8-4-7-15(18)19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyLABDXPOBTVEEGI-FZMZJTMJSA-N
MW265.33 g/mol
LogP3.07
Rot. Bonds5

About 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid

4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid (PubChem CID 124607869) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid
PubChem CID124607869
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid
SMILESC[C@H]1C[C@@H](c2ccccc2F)N(CCCC(=O)O)C1
InChIInChI=1S/C15H20FNO2/c1-11-9-14(12-5-2-3-6-13(12)16)17(10-11)8-4-7-15(18)19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyLABDXPOBTVEEGI-FZMZJTMJSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid (CID 124607869) is 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid is C[C@H]1C[C@@H](c2ccccc2F)N(CCCC(=O)O)C1.
What is the InChIKey of 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid?
The InChIKey is LABDXPOBTVEEGI-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-11-9-14(12-5-2-3-6-13(12)16)17(10-11)8-4-7-15(18)19/h2-3,5-6,11,14H,4,7-10H2,1H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid?
4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-2-(2-fluorophenyl)-4-methylpyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 124607869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).