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

C12H14FNO4S — CID 120529501

IUPAC3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccsc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H14FNO4S/c1-18-6-8-2-5-19-9(8)10(15)14-4-3-12(13,7-14)11(16)17/h2,5H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyNUZMGKOEWFUZBS-UHFFFAOYSA-N
MW287.31 g/mol
LogP1.53
Rot. Bonds4

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

3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529501) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120529501
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1ccsc1C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C12H14FNO4S/c1-18-6-8-2-5-19-9(8)10(15)14-4-3-12(13,7-14)11(16)17/h2,5H,3-4,6-7H2,1H3,(H,16,17)
InChIKeyNUZMGKOEWFUZBS-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 120529501) is 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is COCc1ccsc1C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NUZMGKOEWFUZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-18-6-8-2-5-19-9(8)10(15)14-4-3-12(13,7-14)11(16)17/h2,5H,3-4,6-7H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).