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

C20H23N3O3 — CID 127033166

IUPAC2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C20H23N3O3/c1-14(15-5-3-2-4-6-15)23-10-8-17(19(23)24)12-21-13-18-11-16(20(25)26)7-9-22-18/h2-7,9,11,14,17,21H,8,10,12-13H2,1H3,(H,25,26)/t14-,17+/m1/s1
InChIKeyPBHPFRYXXULYJJ-PBHICJAKSA-N
MW353.42 g/mol
LogP2.48
Rot. Bonds7

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

2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 127033166) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
PubChem CID127033166
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESC[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O
InChIInChI=1S/C20H23N3O3/c1-14(15-5-3-2-4-6-15)23-10-8-17(19(23)24)12-21-13-18-11-16(20(25)26)7-9-22-18/h2-7,9,11,14,17,21H,8,10,12-13H2,1H3,(H,25,26)/t14-,17+/m1/s1
InChIKeyPBHPFRYXXULYJJ-PBHICJAKSA-N
XLogP2.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid (CID 127033166) is 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is C[C@H](c1ccccc1)N1CC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O.
What is the InChIKey of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is PBHPFRYXXULYJJ-PBHICJAKSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14(15-5-3-2-4-6-15)23-10-8-17(19(23)24)12-21-13-18-11-16(20(25)26)7-9-22-18/h2-7,9,11,14,17,21H,8,10,12-13H2,1H3,(H,25,26)/t14-,17+/m1/s1.
What are the key properties of 2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid?
2-[[[(3S)-2-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.48, 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]pyrrolidin-3-yl]methylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 127033166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).