4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid

C19H21NO4 — CID 72843499

IUPAC4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)c(C)o1
InChIInChI=1S/C19H21NO4/c1-12-10-17(13(2)24-12)18(21)20-9-3-4-16(11-20)14-5-7-15(8-6-14)19(22)23/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyXXXDQPYUFCZHJH-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.61
Rot. Bonds3

About 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72843499) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72843499
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)c(C)o1
InChIInChI=1S/C19H21NO4/c1-12-10-17(13(2)24-12)18(21)20-9-3-4-16(11-20)14-5-7-15(8-6-14)19(22)23/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,22,23)
InChIKeyXXXDQPYUFCZHJH-UHFFFAOYSA-N
XLogP3.61
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
4-[(5-Isobutyl-2-methyl-furan-3-carbonyl)-amino]-butyric acid
CID 2932477
(4-Benzylpiperidin-1-yl)-(2,5-dimethylfuran-3-yl)methanone
CID 1245621
1-(2,5-Dimethylfuran-3-carbonyl)piperidine-4-carboxylic acid
CID 2813437
[1-(3-Furoyl)piperidin-3-yl](3-isopropoxyphenyl)methanone
CID 16189901
3,4-dihydro-1H-isoquinolin-2-yl-(2,5-dimethylfuran-3-yl)methanone
CID 18108187
US10188627, Comparator Cmpd. 1
CID 117629817
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-3-methylhex-2-enoic acid
CID 121269378
Synthesis of (E)-6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)hex-2-enoic acid
CID 121269382
Synthesis of 6-(2-((4-(furan-2-yl)-N-methylbenzamido)methyl)phenoxy)-2-methylhexanoic acid
CID 121269424
6-[2-[[[4-(Furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]-3-methylhexanoic acid
CID 121277013
trans-(1S,2R)-2-[3-[2-[[[4-(furan-2-yl)benzoyl]-methylamino]methyl]phenoxy]propyl]cyclopropane-1-carboxylic acid
CID 121277018

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid (CID 72843499) is 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid is Cc1cc(C(=O)N2CCCC(c3ccc(C(=O)O)cc3)C2)c(C)o1.
What is the InChIKey of 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is XXXDQPYUFCZHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-10-17(13(2)24-12)18(21)20-9-3-4-16(11-20)14-5-7-15(8-6-14)19(22)23/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,22,23).
What are the key properties of 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72843499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).