4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid

C13H22N2O3S — CID 63123798

IUPAC4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(C)(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C13H22N2O3S/c1-13(11(16)17)4-6-15(7-5-13)12(18)14(2)10-3-8-19-9-10/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyUXWSWFNCTWGWCZ-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.73
Rot. Bonds2

About 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid

4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 63123798) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID63123798
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCN(C(=O)N1CCC(C)(C(=O)O)CC1)C1CCSC1
InChIInChI=1S/C13H22N2O3S/c1-13(11(16)17)4-6-15(7-5-13)12(18)14(2)10-3-8-19-9-10/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyUXWSWFNCTWGWCZ-UHFFFAOYSA-N
XLogP1.73
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[methyl(oxan-4-yl)carbamoyl]piperidine-4-carboxylic acid
CID 63124377
2-[1-[methyl(thiolan-3-yl)carbamoyl]piperidin-4-yl]acetic acid
CID 79608336
3-[1-[methyl(thiolan-3-yl)carbamoyl]piperidin-4-yl]propanoic acid
CID 62215737
N,3-dimethyl-N-(thiolan-3-yl)piperidine-1-carboxamide
CID 116654225
1-[methyl(thiolan-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096737
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
3-methyl-1-[methyl(oxolan-3-yl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82743066
4-methyl-1-[2-(thian-4-yl)acetyl]piperidine-4-carboxylic acid
CID 83145290
1-[methyl(thiolan-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61199868
1-amino-N-methyl-N-(thiolan-3-yl)cyclopropane-1-carboxamide
CID 65466990
1-[4-(dimethylamino)piperidine-1-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149105
1-[(2-hydroxycyclohexyl)-methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 102633364

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid (CID 63123798) is 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid is CN(C(=O)N1CCC(C)(C(=O)O)CC1)C1CCSC1.
What is the InChIKey of 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is UXWSWFNCTWGWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-13(11(16)17)4-6-15(7-5-13)12(18)14(2)10-3-8-19-9-10/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 63123798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).