(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid

C19H23N3O3 — CID 122116249

IUPAC(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c(C)n1-c1ccccn1
InChIInChI=1S/C19H23N3O3/c1-12-11-16(14(3)22(12)17-8-4-5-9-20-17)18(23)21-10-6-7-15(13(21)2)19(24)25/h4-5,8-9,11,13,15H,6-7,10H2,1-3H3,(H,24,25)/t13-,15-/m1/s1
InChIKeyVTBODAVJUFSKSC-UKRRQHHQSA-N
MW341.41 g/mol
LogP2.81
Rot. Bonds3

About (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116249) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116249
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c(C)n1-c1ccccn1
InChIInChI=1S/C19H23N3O3/c1-12-11-16(14(3)22(12)17-8-4-5-9-20-17)18(23)21-10-6-7-15(13(21)2)19(24)25/h4-5,8-9,11,13,15H,6-7,10H2,1-3H3,(H,24,25)/t13-,15-/m1/s1
InChIKeyVTBODAVJUFSKSC-UKRRQHHQSA-N
XLogP2.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethylpiperazin-1-yl)-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 120571350
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 55931165
1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354818
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 55634841
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 119412148
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[(3R)-3-(2-hydroxyethyl)morpholin-4-yl]methanone
CID 97251314
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78863039
(2R,3R)-1-(3-hydroxypyridine-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116626
2-[cyclopropyl-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]propanoic acid
CID 122067279
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 120659674

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid (CID 122116249) is (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)c(C)n1-c1ccccn1.
What is the InChIKey of (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is VTBODAVJUFSKSC-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-11-16(14(3)22(12)17-8-4-5-9-20-17)18(23)21-10-6-7-15(13(21)2)19(24)25/h4-5,8-9,11,13,15H,6-7,10H2,1-3H3,(H,24,25)/t13-,15-/m1/s1.
What are the key properties of (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).