5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid

C16H13F2NO4 — CID 167824467

IUPAC5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)C2)o1
InChIInChI=1S/C16H13F2NO4/c17-11-2-1-9(7-12(11)18)10-5-6-19(8-10)15(20)13-3-4-14(23-13)16(21)22/h1-4,7,10H,5-6,8H2,(H,21,22)
InChIKeyDLUCFHIUQBWAAF-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.89
Rot. Bonds3

About 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid

5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid (PubChem CID 167824467) has the molecular formula C16H13F2NO4 and a molecular weight of 321.28 g/mol. Its IUPAC name is 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
PubChem CID167824467
Molecular FormulaC16H13F2NO4
Molecular Weight321.28 g/mol
Exact Mass321.08
IUPAC Name5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)C2)o1
InChIInChI=1S/C16H13F2NO4/c17-11-2-1-9(7-12(11)18)10-5-6-19(8-10)15(20)13-3-4-14(23-13)16(21)22/h1-4,7,10H,5-6,8H2,(H,21,22)
InChIKeyDLUCFHIUQBWAAF-UHFFFAOYSA-N
XLogP2.89
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3S)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124687783
5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
CID 124595190
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
2-chloro-1-[4-(3,4-difluorophenyl)piperidin-1-yl]ethanone
CID 166403888
[3-(3,4-difluorophenyl)pyrrolidin-1-yl]-[2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanone
CID 23130838
3-(4-carboxy-3-fluorophenyl)piperidine-1-carboxylic acid
CID 91485111
(3R)-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 173469704
1,2-oxazol-5-yl-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 51897824
5-[4-(3,4-difluorophenyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 122136984
[(2S,4R)-1-[5-(1-aminoethyl)furan-2-carbonyl]-4-(4-fluorophenyl)pyrrolidin-2-yl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 67175926
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95725573
(3-naphthalen-2-ylpyrrolidin-1-yl)-phenylmethanone
CID 140969221

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid (CID 167824467) is 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CCC(c3ccc(F)c(F)c3)C2)o1.
What is the InChIKey of 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid?
The InChIKey is DLUCFHIUQBWAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO4/c17-11-2-1-9(7-12(11)18)10-5-6-19(8-10)15(20)13-3-4-14(23-13)16(21)22/h1-4,7,10H,5-6,8H2,(H,21,22).
What are the key properties of 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid?
5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid has a molecular weight of 321.28 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-difluorophenyl)pyrrolidine-1-carbonyl]furan-2-carboxylic acid is sourced from PubChem (CID 167824467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).