4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid

C15H20FNO4 — CID 142036393

IUPAC4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCC(=O)N1C[C@@H](F)C[C@H]1COC1C=CC(C(=O)O)=CC1
InChIInChI=1S/C15H20FNO4/c1-2-14(18)17-8-11(16)7-12(17)9-21-13-5-3-10(4-6-13)15(19)20/h3-5,11-13H,2,6-9H2,1H3,(H,19,20)/t11-,12-,13?/m0/s1
InChIKeyWHTKEYIVIWINLZ-VYAYZGMFSA-N
MW297.33 g/mol
LogP1.69
Rot. Bonds5

About 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid

4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 142036393) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID142036393
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid
SMILESCCC(=O)N1C[C@@H](F)C[C@H]1COC1C=CC(C(=O)O)=CC1
InChIInChI=1S/C15H20FNO4/c1-2-14(18)17-8-11(16)7-12(17)9-21-13-5-3-10(4-6-13)15(19)20/h3-5,11-13H,2,6-9H2,1H3,(H,19,20)/t11-,12-,13?/m0/s1
InChIKeyWHTKEYIVIWINLZ-VYAYZGMFSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid (CID 142036393) is 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid is CCC(=O)N1C[C@@H](F)C[C@H]1COC1C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WHTKEYIVIWINLZ-VYAYZGMFSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-2-14(18)17-8-11(16)7-12(17)9-21-13-5-3-10(4-6-13)15(19)20/h3-5,11-13H,2,6-9H2,1H3,(H,19,20)/t11-,12-,13?/m0/s1.
What are the key properties of 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid?
4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-4-fluoro-1-propanoylpyrrolidin-2-yl]methoxy]cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 142036393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).