(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid

C11H19NO3S — CID 81126040

IUPAC(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCC(C)SCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H19NO3S/c1-8(2)16-7-10(13)12-5-3-4-9(6-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyQSKHVOSJXWJAQL-VIFPVBQESA-N
MW245.34 g/mol
LogP1.45
Rot. Bonds4

About (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid

(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid (PubChem CID 81126040) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid
PubChem CID81126040
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCC(C)SCC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C11H19NO3S/c1-8(2)16-7-10(13)12-5-3-4-9(6-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyQSKHVOSJXWJAQL-VIFPVBQESA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylbutylsulfanyl)acetyl]piperidine-3-carboxylic acid
CID 119167488
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
(3R)-1-[2-(methylamino)acetyl]piperidine-3-carboxylic acid
CID 81120275
(3S)-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 119173833
(3R)-1-hexanoylpiperidine-3-carboxylic acid
CID 28880755
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
1-[2-(tert-butylamino)acetyl]piperidine-3-carboxylic acid
CID 79257373
(3R)-1-[4-(propan-2-ylamino)butanoyl]piperidine-3-carboxylic acid
CID 81119937
1-[2-(4-methylpentanoylamino)acetyl]piperidine-3-carboxylic acid
CID 119167835
1-[(2R)-2-hydroxypropanoyl]piperidine-3-carboxylic acid
CID 130649320
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119173766

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid (CID 81126040) is (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid is CC(C)SCC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid?
The InChIKey is QSKHVOSJXWJAQL-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8(2)16-7-10(13)12-5-3-4-9(6-12)11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid?
(3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-propan-2-ylsulfanylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 81126040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).