4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid

C16H19N3O4 — CID 122108321

IUPAC4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2nn(C)c3ccccc23)C1
InChIInChI=1S/C16H19N3O4/c1-18-13-6-4-3-5-11(13)12(17-18)8-15(20)19-9-10(23-2)7-14(19)16(21)22/h3-6,10,14H,7-9H2,1-2H3,(H,21,22)
InChIKeyHJFMGPWWJRQHTH-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.82
Rot. Bonds4

About 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 122108321) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID122108321
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2nn(C)c3ccccc23)C1
InChIInChI=1S/C16H19N3O4/c1-18-13-6-4-3-5-11(13)12(17-18)8-15(20)19-9-10(23-2)7-14(19)16(21)22/h3-6,10,14H,7-9H2,1-2H3,(H,21,22)
InChIKeyHJFMGPWWJRQHTH-UHFFFAOYSA-N
XLogP0.82
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 122108321) is 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Cc2nn(C)c3ccccc23)C1.
What is the InChIKey of 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HJFMGPWWJRQHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-18-13-6-4-3-5-11(13)12(17-18)8-15(20)19-9-10(23-2)7-14(19)16(21)22/h3-6,10,14H,7-9H2,1-2H3,(H,21,22).
What are the key properties of 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122108321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).