1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C13H25N3O5S — CID 122124026

IUPAC1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCC(CNS(C)(=O)=O)NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H25N3O5S/c1-4-11(6-14-22(3,20)21)15-13(19)16-7-9(2)5-10(8-16)12(17)18/h9-11,14H,4-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXBJFYVVSWYYTCS-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.07
Rot. Bonds6

About 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122124026) has the molecular formula C13H25N3O5S and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122124026
Molecular FormulaC13H25N3O5S
Molecular Weight335.43 g/mol
Exact Mass335.15
IUPAC Name1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCC(CNS(C)(=O)=O)NC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C13H25N3O5S/c1-4-11(6-14-22(3,20)21)15-13(19)16-7-9(2)5-10(8-16)12(17)18/h9-11,14H,4-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXBJFYVVSWYYTCS-UHFFFAOYSA-N
XLogP0.07
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(hexan-3-ylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122518
5-methyl-1-[[(2S)-1,1,1-trifluorobutan-2-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122102931
5-methyl-1-(3-methylbutan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122121872
1-[2-(ethylsulfonylamino)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122212
5-methyl-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 122122525
5-methyl-1-(1,1,1-trifluoropropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122103139
1-(2,3-dimethylbutylcarbamoyl)-5-methylpiperidine-3-carboxylic acid
CID 122122879
1-[[(2R)-butan-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 167134950
5-methyl-1-[(1,1,1-trifluoro-4,4-dimethylpentan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122102824
5-methyl-1-[(5-oxo-5-propan-2-yloxypentan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122123680
1-[1-(4-ethylphenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121901
(3R,5S)-N-[(2R)-butan-2-yl]-3,5-dimethylpiperidine-1-carboxamide
CID 29057369

Frequently Asked Questions

What is the IUPAC name of 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122124026) is 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is CCC(CNS(C)(=O)=O)NC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is XBJFYVVSWYYTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5S/c1-4-11(6-14-22(3,20)21)15-13(19)16-7-9(2)5-10(8-16)12(17)18/h9-11,14H,4-8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 335.43 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(methanesulfonamido)butan-2-ylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122124026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).