1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid

C14H15F2NO3S — CID 43245000

IUPAC1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO3S/c15-9-4-5-12(10(16)7-9)21-8-13(18)17-6-2-1-3-11(17)14(19)20/h4-5,7,11H,1-3,6,8H2,(H,19,20)
InChIKeyVQHZVCJPWKPOFW-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid

1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid (PubChem CID 43245000) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
PubChem CID43245000
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSc1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO3S/c15-9-4-5-12(10(16)7-9)21-8-13(18)17-6-2-1-3-11(17)14(19)20/h4-5,7,11H,1-3,6,8H2,(H,19,20)
InChIKeyVQHZVCJPWKPOFW-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid (CID 43245000) is 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CSc1ccc(F)cc1F.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
The InChIKey is VQHZVCJPWKPOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c15-9-4-5-12(10(16)7-9)21-8-13(18)17-6-2-1-3-11(17)14(19)20/h4-5,7,11H,1-3,6,8H2,(H,19,20).
What are the key properties of 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid has a molecular weight of 315.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43245000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).