4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid

C13H17NO5S — CID 120534347

IUPAC4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1ccsc1C(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-18-7-8-3-4-20-11(8)12(15)14-6-9(19-2)5-10(14)13(16)17/h3-4,9-10H,5-7H2,1-2H3,(H,16,17)
InChIKeyKZLNPLIXBHQPTO-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.21
Rot. Bonds5

About 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 120534347) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID120534347
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCOCc1ccsc1C(=O)N1CC(OC)CC1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-18-7-8-3-4-20-11(8)12(15)14-6-9(19-2)5-10(14)13(16)17/h3-4,9-10H,5-7H2,1-2H3,(H,16,17)
InChIKeyKZLNPLIXBHQPTO-UHFFFAOYSA-N
XLogP1.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 120534347) is 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid is COCc1ccsc1C(=O)N1CC(OC)CC1C(=O)O.
What is the InChIKey of 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KZLNPLIXBHQPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-18-7-8-3-4-20-11(8)12(15)14-6-9(19-2)5-10(14)13(16)17/h3-4,9-10H,5-7H2,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 120534347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).