3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid

C13H22N2O3S — CID 107071782

IUPAC3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)NCC2CCCS2)C1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-9-4-2-6-15(11(9)12(16)17)13(18)14-8-10-5-3-7-19-10/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeySTLNJOKLTBNQRB-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid

3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid (PubChem CID 107071782) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
PubChem CID107071782
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)NCC2CCCS2)C1C(=O)O
InChIInChI=1S/C13H22N2O3S/c1-9-4-2-6-15(11(9)12(16)17)13(18)14-8-10-5-3-7-19-10/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17)
InChIKeySTLNJOKLTBNQRB-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 80586452
3-methyl-1-[(2-methylcyclopentyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107419814
3-methyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782299
3-methyl-1-(2-methylsulfinylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071882
2-(thiolan-2-ylmethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890515
1-(cyclobutylmethylcarbamoyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102781779
1-[(1-ethylpyrrolidin-3-yl)methylcarbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071372
3-methyl-1-(2-methylsulfanylethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071675
1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071685
1-(hexylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071691
3-methyl-1-(3-methylsulfanylpropylcarbamoyl)piperidine-2-carboxylic acid
CID 107071676
(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 80586456

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid (CID 107071782) is 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid is CC1CCCN(C(=O)NCC2CCCS2)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid?
The InChIKey is STLNJOKLTBNQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-9-4-2-6-15(11(9)12(16)17)13(18)14-8-10-5-3-7-19-10/h9-11H,2-8H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid?
3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 107071782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).