1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid

C14H16FNO3S — CID 43092127

IUPAC1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CSc2ccccc2F)C1
InChIInChI=1S/C14H16FNO3S/c15-11-5-1-2-6-12(11)20-9-13(17)16-7-3-4-10(8-16)14(18)19/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)
InChIKeyLOZIYFMLDSUJTG-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid

1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 43092127) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID43092127
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CSc2ccccc2F)C1
InChIInChI=1S/C14H16FNO3S/c15-11-5-1-2-6-12(11)20-9-13(17)16-7-3-4-10(8-16)14(18)19/h1-2,5-6,10H,3-4,7-9H2,(H,18,19)
InChIKeyLOZIYFMLDSUJTG-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 25732686
1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373673
1-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373763
1-[2-(4-Fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181
2-[1-[2-(3,5-Difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 141033579
1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 153726904
2-[1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 153771222
Ethyl 1-{2-[(4-fluorophenyl)methylthio]acetyl}piperidine-3-carboxylate
CID 6459509
ethyl (3R)-1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate
CID 8053857
ethyl (3S)-1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate
CID 8053858
1-[2-(3,4-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid (CID 43092127) is 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)CSc2ccccc2F)C1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is LOZIYFMLDSUJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-11-5-1-2-6-12(11)20-9-13(17)16-7-3-4-10(8-16)14(18)19/h1-2,5-6,10H,3-4,7-9H2,(H,18,19).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43092127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).