4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid

C19H18N2O6 — CID 170999932

IUPAC4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid
SMILESO=C(O)c1cnc(C(=O)O)c(C(=O)O)c1-c1ccccc1CN1CCCC1
InChIInChI=1S/C19H18N2O6/c22-17(23)13-9-20-16(19(26)27)15(18(24)25)14(13)12-6-2-1-5-11(12)10-21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8,10H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYAFPAZOQVHSZSF-UHFFFAOYSA-N
MW370.36 g/mol
LogP2.44
Rot. Bonds6

About 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid

4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid (PubChem CID 170999932) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid.

Molecular Properties

Compound Name4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid
PubChem CID170999932
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid
SMILESO=C(O)c1cnc(C(=O)O)c(C(=O)O)c1-c1ccccc1CN1CCCC1
InChIInChI=1S/C19H18N2O6/c22-17(23)13-9-20-16(19(26)27)15(18(24)25)14(13)12-6-2-1-5-11(12)10-21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8,10H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyYAFPAZOQVHSZSF-UHFFFAOYSA-N
XLogP2.44
TPSA128.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
3-[2-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117459649
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-[4-methyl-2-[methyl-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]amino]pyrimidin-5-yl]ethanone
CID 135113871
5-chloro-2-(pyrrolidin-1-ylmethyl)benzoic acid
CID 117220861
[2-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24725290
2-[(4-pyrrolidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 74238345
2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 107223479
piperidin-1-yl-[1-[(2-pyridin-3-ylphenyl)methyl]piperidin-4-yl]methanone
CID 134801404
5-chloro-2-(piperidin-1-ylmethyl)benzoic acid
CID 117220873
1-[(3-methylazulen-1-yl)methyl]piperidine
CID 101178026
2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid
CID 92922585

Frequently Asked Questions

What is the IUPAC name of 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid?
The IUPAC name of 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid (CID 170999932) is 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid.
What is the SMILES notation for 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid?
The canonical SMILES for 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid is O=C(O)c1cnc(C(=O)O)c(C(=O)O)c1-c1ccccc1CN1CCCC1.
What is the InChIKey of 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid?
The InChIKey is YAFPAZOQVHSZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6/c22-17(23)13-9-20-16(19(26)27)15(18(24)25)14(13)12-6-2-1-5-11(12)10-21-7-3-4-8-21/h1-2,5-6,9H,3-4,7-8,10H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid?
4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid has a molecular weight of 370.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(pyrrolidin-1-ylmethyl)phenyl]pyridine-2,3,5-tricarboxylic acid is sourced from PubChem (CID 170999932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).