2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid

C13H22N2O5S — CID 104598138

IUPAC2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid
SMILESCC1(NC(=O)N2CCCCC2(C)C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O5S/c1-12(6-8-21(19,20)9-12)14-11(18)15-7-4-3-5-13(15,2)10(16)17/h3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyCQCNOQRPLDKEIA-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.60
Rot. Bonds2

About 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid

2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 104598138) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID104598138
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid
SMILESCC1(NC(=O)N2CCCCC2(C)C(=O)O)CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O5S/c1-12(6-8-21(19,20)9-12)14-11(18)15-7-4-3-5-13(15,2)10(16)17/h3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyCQCNOQRPLDKEIA-UHFFFAOYSA-N
XLogP0.60
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(propylcarbamoyl)piperidine-2-carboxylic acid
CID 104595535
1-(2-aminoethylcarbamoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597979
2-methyl-1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 113472972
2-methyl-1-(pyrimidin-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 104597815
1-(cyclopropylmethylcarbamoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597783
2-methyl-1-(2-methylbutan-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 104597770
4-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82903997
2-methyl-1-(4-methylhexan-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 104598318
2-methyl-1-[(2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 104597875
1-[(2,2-dimethylcyclohexyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104598352
1-[(3-amino-3-oxopropyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597930
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid (CID 104598138) is 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid is CC1(NC(=O)N2CCCCC2(C)C(=O)O)CCS(=O)(=O)C1.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is CQCNOQRPLDKEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-12(6-8-21(19,20)9-12)14-11(18)15-7-4-3-5-13(15,2)10(16)17/h3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid?
2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1,1-dioxothiolan-3-yl)carbamoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 104598138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).