(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

C17H23NO3S — CID 119173833

IUPAC(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3S/c1-12(2)13-5-7-15(8-6-13)22-11-16(19)18-9-3-4-14(10-18)17(20)21/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyZHQVQVLESXWDIS-AWEZNQCLSA-N
MW321.44 g/mol
LogP3.23
Rot. Bonds5

About (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid

(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (PubChem CID 119173833) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
PubChem CID119173833
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)N2CCC[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H23NO3S/c1-12(2)13-5-7-15(8-6-13)22-11-16(19)18-9-3-4-14(10-18)17(20)21/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1
InChIKeyZHQVQVLESXWDIS-AWEZNQCLSA-N
XLogP3.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 81126040
1-[2-(4-hydroxyphenyl)sulfanylacetyl]piperidine-3-carboxamide
CID 61030828
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 43239598
(3S)-1-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120263
1-[2-(4-propan-2-ylphenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167741
methyl 1-[2-(4-bromophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78918852
(3R)-1-[(4-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 40647229

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid (CID 119173833) is (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is CC(C)c1ccc(SCC(=O)N2CCC[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
The InChIKey is ZHQVQVLESXWDIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12(2)13-5-7-15(8-6-13)22-11-16(19)18-9-3-4-14(10-18)17(20)21/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119173833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).