1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

C17H18FNO2S — CID 4021447

IUPAC1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C17H18FNO2S/c18-14-6-4-12(5-7-14)16(13-8-10-22-11-13)19-9-2-1-3-15(19)17(20)21/h4-8,10-11,15-16H,1-3,9H2,(H,20,21)
InChIKeyBRINWBQWSXCYBS-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.92
Rot. Bonds4

About 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid

1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (PubChem CID 4021447) has the molecular formula C17H18FNO2S and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
PubChem CID4021447
Molecular FormulaC17H18FNO2S
Molecular Weight319.40 g/mol
Exact Mass319.10
IUPAC Name1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(c1ccc(F)cc1)c1ccsc1
InChIInChI=1S/C17H18FNO2S/c18-14-6-4-12(5-7-14)16(13-8-10-22-11-13)19-9-2-1-3-15(19)17(20)21/h4-8,10-11,15-16H,1-3,9H2,(H,20,21)
InChIKeyBRINWBQWSXCYBS-UHFFFAOYSA-N
XLogP3.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid (CID 4021447) is 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(c1ccc(F)cc1)c1ccsc1.
What is the InChIKey of 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
The InChIKey is BRINWBQWSXCYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2S/c18-14-6-4-12(5-7-14)16(13-8-10-22-11-13)19-9-2-1-3-15(19)17(20)21/h4-8,10-11,15-16H,1-3,9H2,(H,20,21).
What are the key properties of 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid?
1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-thiophen-3-ylmethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4021447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).