(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid

C15H21N3O3S — CID 122114715

IUPAC(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)n1
InChIInChI=1S/C15H21N3O3S/c1-9-7-10(2)17-15(16-9)22-8-13(19)18-6-4-5-12(11(18)3)14(20)21/h7,11-12H,4-6,8H2,1-3H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyUKBBYMHWIPMZMY-VXGBXAGGSA-N
MW323.42 g/mol
LogP1.90
Rot. Bonds4

About (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122114715) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122114715
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
SMILESCc1cc(C)nc(SCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)n1
InChIInChI=1S/C15H21N3O3S/c1-9-7-10(2)17-15(16-9)22-8-13(19)18-6-4-5-12(11(18)3)14(20)21/h7,11-12H,4-6,8H2,1-3H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyUKBBYMHWIPMZMY-VXGBXAGGSA-N
XLogP1.90
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
CID 120978490
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2-thiophen-3-ylpyrrolidin-1-yl)ethanone
CID 71939860
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
(2R,3R)-1-(2-cyclopropylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122115293
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
CID 122114902
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid (CID 122114715) is (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid is Cc1cc(C)nc(SCC(=O)N2CCC[C@@H](C(=O)O)[C@H]2C)n1.
What is the InChIKey of (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is UKBBYMHWIPMZMY-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-9-7-10(2)17-15(16-9)22-8-13(19)18-6-4-5-12(11(18)3)14(20)21/h7,11-12H,4-6,8H2,1-3H3,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 323.42 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).