3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

C17H20FNO5 — CID 119258668

IUPAC3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H20FNO5/c18-17(16(21)22)7-8-19(11-17)15(20)12-3-5-13(6-4-12)24-10-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,21,22)
InChIKeyYNIVHHIAMKBQBK-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.88
Rot. Bonds5

About 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258668) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258668
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Name3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(OCC2CCCO2)cc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H20FNO5/c18-17(16(21)22)7-8-19(11-17)15(20)12-3-5-13(6-4-12)24-10-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,21,22)
InChIKeyYNIVHHIAMKBQBK-UHFFFAOYSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-methyl-1-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 125134053
(2,2-dimethylmorpholin-4-yl)-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 97090718
1-[4-[4-(oxolan-2-ylmethoxy)benzoyl]piperazin-1-yl]ethanone
CID 78777666
(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682861
(3S)-1-[4-(oxolan-2-ylmethoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113571
[(3R)-3-aminopyrrolidin-1-yl]-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 124699629
(2,6-dimethylmorpholin-4-yl)-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 78774258
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 120656262
4-[4-(oxolan-2-ylmethoxy)benzoyl]morpholine-3-carboxylic acid
CID 119216307
4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2541314
(3,3-dimethylmorpholin-4-yl)-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methanone
CID 94814885
4-[[(2R)-oxolan-2-yl]methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 41412055

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid (CID 119258668) is 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is O=C(c1ccc(OCC2CCCO2)cc1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YNIVHHIAMKBQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO5/c18-17(16(21)22)7-8-19(11-17)15(20)12-3-5-13(6-4-12)24-10-14-2-1-9-23-14/h3-6,14H,1-2,7-11H2,(H,21,22).
What are the key properties of 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 337.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).