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

C14H26N2O3S — CID 114425868

IUPAC4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)N1CCC(C)CC1C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-5-11(9-20-4)15(3)14(19)16-7-6-10(2)8-12(16)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeyLEQBGXKRKYXXDT-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.36
Rot. Bonds5

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

4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid (PubChem CID 114425868) 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-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid
PubChem CID114425868
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)N1CCC(C)CC1C(=O)O
InChIInChI=1S/C14H26N2O3S/c1-5-11(9-20-4)15(3)14(19)16-7-6-10(2)8-12(16)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18)
InChIKeyLEQBGXKRKYXXDT-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425451
1-[2-hydroxypropyl(methyl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425523
1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]azetidine-3-carboxylic acid
CID 112662788
1-[(2S)-2-aminobutanoyl]-4-methylpiperidine-2-carboxylic acid
CID 103871148
1-[(2-ethoxy-2-oxoethyl)-methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425406
4-methyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]piperidine-2-carboxylic acid
CID 114425456
N-methyl-N-(1-methylsulfanylbutan-2-yl)piperidine-1-carboxamide
CID 115897719
1-[2-methoxyethyl(propan-2-yl)carbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425841
(2S,4S)-4-hydroxy-1-[methyl(4-methylsulfanylbutan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104876587
4-methyl-1-[methyl-(4-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 114425505
4-methyl-1-[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]piperidine-2-carboxylic acid
CID 114425707
1-(2,2-dimethylbutanoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421662

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid (CID 114425868) is 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid is CCC(CSC)N(C)C(=O)N1CCC(C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid?
The InChIKey is LEQBGXKRKYXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-5-11(9-20-4)15(3)14(19)16-7-6-10(2)8-12(16)13(17)18/h10-12H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid?
4-methyl-1-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]piperidine-2-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.36, 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-2-carboxylic acid is sourced from PubChem (CID 114425868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).