1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid

C12H16FNO5S2 — CID 166236412

IUPAC1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(S(=O)(=O)c2sccc2F)CC1
InChIInChI=1S/C12H16FNO5S2/c1-19-8-12(11(15)16)3-5-14(6-4-12)21(17,18)10-9(13)2-7-20-10/h2,7H,3-6,8H2,1H3,(H,15,16)
InChIKeyBBAFFPDRSDYIGY-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.39
Rot. Bonds5

About 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid

1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid (PubChem CID 166236412) has the molecular formula C12H16FNO5S2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
PubChem CID166236412
Molecular FormulaC12H16FNO5S2
Molecular Weight337.39 g/mol
Exact Mass337.05
IUPAC Name1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid
SMILESCOCC1(C(=O)O)CCN(S(=O)(=O)c2sccc2F)CC1
InChIInChI=1S/C12H16FNO5S2/c1-19-8-12(11(15)16)3-5-14(6-4-12)21(17,18)10-9(13)2-7-20-10/h2,7H,3-6,8H2,1H3,(H,15,16)
InChIKeyBBAFFPDRSDYIGY-UHFFFAOYSA-N
XLogP1.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid (CID 166236412) is 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid is COCC1(C(=O)O)CCN(S(=O)(=O)c2sccc2F)CC1.
What is the InChIKey of 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
The InChIKey is BBAFFPDRSDYIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S2/c1-19-8-12(11(15)16)3-5-14(6-4-12)21(17,18)10-9(13)2-7-20-10/h2,7H,3-6,8H2,1H3,(H,15,16).
What are the key properties of 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid?
1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorothiophen-2-yl)sulfonyl-4-(methoxymethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 166236412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).