4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid

C14H26N2O3S — CID 115986555

IUPAC4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H26N2O3S/c1-5-11(10-20-4)15(3)13(19)16-8-6-14(2,7-9-16)12(17)18/h11H,5-10H2,1-4H3,(H,17,18)
InChIKeyLEROZFRMEIXSFJ-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.37
Rot. Bonds5

About 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid

4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 115986555) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID115986555
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H26N2O3S/c1-5-11(10-20-4)15(3)13(19)16-8-6-14(2,7-9-16)12(17)18/h11H,5-10H2,1-4H3,(H,17,18)
InChIKeyLEROZFRMEIXSFJ-UHFFFAOYSA-N
XLogP2.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Acetylsulfanylmethyl)piperidine-1,4-dicarboxylic acid
CID 87814820
1-[Methyl(thiolan-3-yl)carbamoyl]piperidine-4-carboxylic acid
CID 43297006
1-[3,3-Dimethylbutan-2-yl(methyl)carbamoyl]piperidine-4-carboxylic acid
CID 55009409
4-Methyl-1-(2-propan-2-ylsulfanylacetyl)piperidine-4-carboxylic acid
CID 55176405
4-Methyl-1-[methyl(pentan-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 55176990
1-(2-Tert-butylsulfanylacetyl)-4-ethylpiperidine-4-carboxylic acid
CID 55177190
4-Ethyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
CID 55177573
4-Methyl-1-(1,4-thiazepane-4-carbonyl)piperidine-4-carboxylic acid
CID 55177955
1-(Diethylcarbamoyl)-4-ethylpiperidine-4-carboxylic acid
CID 55177967
1-[Cyclopropyl(ethyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55179109
1-[Ethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55179110
1-[Ethyl(propyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 55179111

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid (CID 115986555) is 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid is CCC(CSC)N(C)C(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is LEROZFRMEIXSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-5-11(10-20-4)15(3)13(19)16-8-6-14(2,7-9-16)12(17)18/h11H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid?
4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 115986555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).