1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

C18H20FNO2S — CID 3931547

IUPAC1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1C(c1cccc(F)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C18H20FNO2S/c1-12-7-9-23-17(12)16(13-4-2-6-15(19)10-13)20-8-3-5-14(11-20)18(21)22/h2,4,6-7,9-10,14,16H,3,5,8,11H2,1H3,(H,21,22)
InChIKeyITHIJQHWTOSNHU-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.08
Rot. Bonds4

About 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 3931547) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID3931547
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Name1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCc1ccsc1C(c1cccc(F)c1)N1CCCC(C(=O)O)C1
InChIInChI=1S/C18H20FNO2S/c1-12-7-9-23-17(12)16(13-4-2-6-15(19)10-13)20-8-3-5-14(11-20)18(21)22/h2,4,6-7,9-10,14,16H,3,5,8,11H2,1H3,(H,21,22)
InChIKeyITHIJQHWTOSNHU-UHFFFAOYSA-N
XLogP4.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid (CID 3931547) is 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is Cc1ccsc1C(c1cccc(F)c1)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is ITHIJQHWTOSNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-12-7-9-23-17(12)16(13-4-2-6-15(19)10-13)20-8-3-5-14(11-20)18(21)22/h2,4,6-7,9-10,14,16H,3,5,8,11H2,1H3,(H,21,22).
What are the key properties of 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid?
1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)-(3-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 3931547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).