5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid

C16H23N3O4 — CID 175793137

IUPAC5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)CN(C)[C@@H]1CCN(Cc2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C16H23N3O4/c1-3-23-15(20)11-18(2)13-6-7-19(10-13)9-12-4-5-14(16(21)22)17-8-12/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCAZCHEGLGSCHHC-CYBMUJFWSA-N
MW321.38 g/mol
LogP0.85
Rot. Bonds7

About 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid

5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 175793137) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID175793137
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCCOC(=O)CN(C)[C@@H]1CCN(Cc2ccc(C(=O)O)nc2)C1
InChIInChI=1S/C16H23N3O4/c1-3-23-15(20)11-18(2)13-6-7-19(10-13)9-12-4-5-14(16(21)22)17-8-12/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,21,22)/t13-/m1/s1
InChIKeyCAZCHEGLGSCHHC-CYBMUJFWSA-N
XLogP0.85
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid (CID 175793137) is 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid is CCOC(=O)CN(C)[C@@H]1CCN(Cc2ccc(C(=O)O)nc2)C1.
What is the InChIKey of 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is CAZCHEGLGSCHHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-23-15(20)11-18(2)13-6-7-19(10-13)9-12-4-5-14(16(21)22)17-8-12/h4-5,8,13H,3,6-7,9-11H2,1-2H3,(H,21,22)/t13-/m1/s1.
What are the key properties of 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid?
5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 0.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-[(2-ethoxy-2-oxoethyl)-methylamino]pyrrolidin-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175793137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).