5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid

C18H22N2O3 — CID 169421004

IUPAC5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1cc(CN2CCC(Cc3cncc(C(=O)O)c3)C2)oc1C
InChIInChI=1S/C18H22N2O3/c1-12-5-17(23-13(12)2)11-20-4-3-14(10-20)6-15-7-16(18(21)22)9-19-8-15/h5,7-9,14H,3-4,6,10-11H2,1-2H3,(H,21,22)
InChIKeyGNEFIIHKWYEJAS-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.05
Rot. Bonds5

About 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid

5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 169421004) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid
PubChem CID169421004
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid
SMILESCc1cc(CN2CCC(Cc3cncc(C(=O)O)c3)C2)oc1C
InChIInChI=1S/C18H22N2O3/c1-12-5-17(23-13(12)2)11-20-4-3-14(10-20)6-15-7-16(18(21)22)9-19-8-15/h5,7-9,14H,3-4,6,10-11H2,1-2H3,(H,21,22)
InChIKeyGNEFIIHKWYEJAS-UHFFFAOYSA-N
XLogP3.05
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[[1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid
CID 169412322
2-[1-[(5-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]acetic acid
CID 102877523
5-[[(3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidin-1-yl]methyl]-N-methylpyridine-3-carboxamide
CID 146287978
4-[[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 95861526
5-[[4-[(2,6-difluorophenyl)methyl]piperidin-1-yl]methyl]pyridine-3-carboxylic acid
CID 138052626
methyl 5-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-methylfuran-2-carboxylate
CID 62063570
methyl 5-[[1-(6-methoxypyrimidin-4-yl)pyrrolidin-3-yl]methyl]pyridine-3-carboxylate
CID 166613973
5-[(3-ethylpiperidin-1-yl)methyl]-3-methylfuran-2-carboxylic acid
CID 43621112
5-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-2-methylfuran-3-carboxylic acid
CID 112626173
N-(pyrazin-2-ylmethyl)-5-[[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 169412186
1-amino-N-[2-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl]ethyl]cyclopropane-1-carboxamide
CID 56723609
2-methyl-5-[[3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 167819153

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid (CID 169421004) is 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid is Cc1cc(CN2CCC(Cc3cncc(C(=O)O)c3)C2)oc1C.
What is the InChIKey of 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is GNEFIIHKWYEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-5-17(23-13(12)2)11-20-4-3-14(10-20)6-15-7-16(18(21)22)9-19-8-15/h5,7-9,14H,3-4,6,10-11H2,1-2H3,(H,21,22).
What are the key properties of 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid?
5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 314.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(4,5-dimethylfuran-2-yl)methyl]pyrrolidin-3-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 169421004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).