(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid

C10H17NO3S — CID 762557

IUPAC(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
SMILESC[C@H]1CCC[C@H](C(=O)O)N1C(=O)CCS
InChIInChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m0/s1
InChIKeyUHIOKYGCFGNNCU-JGVFFNPUSA-N
MW231.32 g/mol
LogP1.16
Rot. Bonds3

About (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid

(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid (PubChem CID 762557) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
PubChem CID762557
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid
SMILESC[C@H]1CCC[C@H](C(=O)O)N1C(=O)CCS
InChIInChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m0/s1
InChIKeyUHIOKYGCFGNNCU-JGVFFNPUSA-N
XLogP1.16
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5S)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid;(2S,5R)-5-methyl-1-propanoylpyrrolidine-2-carboxylic acid
CID 161467903
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one
CID 93314949
piperidine-1,2,6-tricarboxylic acid
CID 22987898
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 58689259
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
ethyl 4-(2,6-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 63282257
1-(2,6-dimethylpiperidin-1-yl)-3-(ethylamino)propan-1-one
CID 62833376
1-(2,6-dimethylpiperidin-1-yl)-3-pyrrol-1-ylpropan-1-one
CID 110688696
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(sulfanylmethyl)cyclopropyl]ethanone
CID 107021616
6-methyl-1-methylsulfonylpiperidine-2-carboxylic acid
CID 130693813
2-(2,6-dimethylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60791393
1-(3-methylpyrrolidin-1-yl)-3-sulfanylpropan-1-one
CID 107023837

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid (CID 762557) is (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid is C[C@H]1CCC[C@H](C(=O)O)N1C(=O)CCS.
What is the InChIKey of (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid?
The InChIKey is UHIOKYGCFGNNCU-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)/t7-,8+/m0/s1.
What are the key properties of (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid?
(2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid has a molecular weight of 231.32 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 762557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).