2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid

C21H25N3O3 — CID 127030272

IUPAC2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C21H25N3O3/c1-15(16-6-3-2-4-7-16)24-11-5-8-18(20(24)25)13-22-14-19-12-17(21(26)27)9-10-23-19/h2-4,6-7,9-10,12,15,18,22H,5,8,11,13-14H2,1H3,(H,26,27)/t15-,18+/m1/s1
InChIKeyVROYSACMKZBUDU-QAPCUYQASA-N
MW367.45 g/mol
LogP2.87
Rot. Bonds7

About 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid

2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 127030272) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
PubChem CID127030272
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C21H25N3O3/c1-15(16-6-3-2-4-7-16)24-11-5-8-18(20(24)25)13-22-14-19-12-17(21(26)27)9-10-23-19/h2-4,6-7,9-10,12,15,18,22H,5,8,11,13-14H2,1H3,(H,26,27)/t15-,18+/m1/s1
InChIKeyVROYSACMKZBUDU-QAPCUYQASA-N
XLogP2.87
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

Imazapyr-isopropylammonium
CID 62286
4'-[(2-Aminoethyl)carbamoyl]-2,2'-Bipyridine-4-Carboxylic Acid
CID 45377880
4'-[(2-Phenylethyl)carbamoyl][2,2'-Bipyridine]-4-Carboxylic Acid
CID 45378188
3-(4-Phenylbutanoylamino)pyridine-4-carboxylic acid
CID 64394751
2-(((2-((2-(Dimethylamino)ethyl)(ethyl)amino)-2-oxoethyl)amino)methyl)isonicotinic acid
CID 86346639
methyl 4'-(phenethylcarbamoyl)-[2,2'-bipyridine]-4-carboxylate (N4)
CID 121595845
Kdoam-1
CID 126961671
3-[2-[1-[[4-(Aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-pyridinyl]benzoic acid
CID 11576157
2-(4-Hydroxy-5-{[(1-methyl-1-phenylethyl)amino]carbonyl}pyrimidin-2-yl)isonicotinic acid
CID 44218981
3-(3-Phenylpropanoylamino)pyridine-4-carboxylic acid
CID 64393791
3-[(2-Phenylacetyl)amino]pyridine-4-carboxylic acid
CID 64395323
3-(4-Phenylbutylamino)pyridine-4-carboxylic acid
CID 71765996

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (CID 127030272) is 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O.
What is the InChIKey of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is VROYSACMKZBUDU-QAPCUYQASA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15(16-6-3-2-4-7-16)24-11-5-8-18(20(24)25)13-22-14-19-12-17(21(26)27)9-10-23-19/h2-4,6-7,9-10,12,15,18,22H,5,8,11,13-14H2,1H3,(H,26,27)/t15-,18+/m1/s1.
What are the key properties of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]piperidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 127030272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).