1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid

C12H22N2O4S — CID 113490689

IUPAC1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(CCNC(=O)N1CCCC(C(=O)O)C1)S(C)=O
InChIInChI=1S/C12H22N2O4S/c1-9(19(2)18)5-6-13-12(17)14-7-3-4-10(8-14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQNPHFEFUCUMBJV-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.65
Rot. Bonds5

About 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid

1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid (PubChem CID 113490689) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid
PubChem CID113490689
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid
SMILESCC(CCNC(=O)N1CCCC(C(=O)O)C1)S(C)=O
InChIInChI=1S/C12H22N2O4S/c1-9(19(2)18)5-6-13-12(17)14-7-3-4-10(8-14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyQNPHFEFUCUMBJV-UHFFFAOYSA-N
XLogP0.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-methylsulfinylbutyl)piperidine-1-carboxamide
CID 116657935
(3R)-1-(5-methylhexylcarbamoyl)piperidine-3-carboxylic acid
CID 113287747
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
(3S)-1-(2-acetamidoethylcarbamoyl)piperidine-3-carboxylic acid
CID 81125266
1-(2-chloroethylcarbamoyl)piperidine-3-carboxylic acid
CID 16769399
(3S)-1-[2-(3-methylbutoxy)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81125959
(3R)-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 81120213
(3S)-1-(2-methoxyethylcarbamoyl)piperidine-3-carboxylic acid
CID 28512077
(3S)-1-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]piperidine-3-carboxylic acid
CID 102907206
1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83113986
(3R)-1-[2-(carbamoylamino)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 83114124
(3R)-1-[3-[methyl(propan-2-yl)amino]propylcarbamoyl]piperidine-3-carboxylic acid
CID 106039371

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid (CID 113490689) is 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid is CC(CCNC(=O)N1CCCC(C(=O)O)C1)S(C)=O.
What is the InChIKey of 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid?
The InChIKey is QNPHFEFUCUMBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(19(2)18)5-6-13-12(17)14-7-3-4-10(8-14)11(15)16/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid?
1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfinylbutylcarbamoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 113490689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).