1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid

C14H15F2NO3S — CID 43132285

IUPAC1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO3S/c15-10-5-4-9(7-11(10)16)21-8-13(18)17-6-2-1-3-12(17)14(19)20/h4-5,7,12H,1-3,6,8H2,(H,19,20)
InChIKeyDQVYDFKTYWJYDG-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid

1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid (PubChem CID 43132285) has the molecular formula C14H15F2NO3S and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
PubChem CID43132285
Molecular FormulaC14H15F2NO3S
Molecular Weight315.34 g/mol
Exact Mass315.07
IUPAC Name1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)CSc1ccc(F)c(F)c1
InChIInChI=1S/C14H15F2NO3S/c15-10-5-4-9(7-11(10)16)21-8-13(18)17-6-2-1-3-12(17)14(19)20/h4-5,7,12H,1-3,6,8H2,(H,19,20)
InChIKeyDQVYDFKTYWJYDG-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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Related Compounds

Methyl 1-[2-(phenylsulfanyl)acetyl]piperidine-2-carboxylate
CID 46113479
(2S)-1-[4,4,4-trifluoro-3-(1-phenyldithian-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 70571177
1-[2-(3,4-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[2-(2,4-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35623726
1-[2-(2,5-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35627280
1-[2-(2-Fluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid
CID 43092210
6-[[2-(2,4-Difluorophenyl)sulfanylacetyl]amino]hexanoic acid
CID 43092580
1-[3-(3,4-Difluorophenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 43170881
1-[2-(4-Fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43239495
1-[2-(2-Fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43239527
1-[3-(4-Fluorophenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 43239537
N-(3-((4-Fluorophenyl)thio)propanoyl)-N-methylglycine
CID 43239802

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid (CID 43132285) is 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)CSc1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
The InChIKey is DQVYDFKTYWJYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO3S/c15-10-5-4-9(7-11(10)16)21-8-13(18)17-6-2-1-3-12(17)14(19)20/h4-5,7,12H,1-3,6,8H2,(H,19,20).
What are the key properties of 1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid?
1-[2-(3,4-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-(3,4-difluorophenyl)sulfanylacetyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 43132285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).