1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid

C12H23N3O4S — CID 60859573

IUPAC1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid
SMILESCN1CCC(CNS(=O)(=O)N2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C12H23N3O4S/c1-14-6-4-10(8-14)7-13-20(18,19)15-5-2-3-11(9-15)12(16)17/h10-11,13H,2-9H2,1H3,(H,16,17)
InChIKeyVBGAMVACVNZWFB-UHFFFAOYSA-N
MW305.40 g/mol
LogP-0.43
Rot. Bonds5

About 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid

1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid (PubChem CID 60859573) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid
PubChem CID60859573
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid
SMILESCN1CCC(CNS(=O)(=O)N2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C12H23N3O4S/c1-14-6-4-10(8-14)7-13-20(18,19)15-5-2-3-11(9-15)12(16)17/h10-11,13H,2-9H2,1H3,(H,16,17)
InChIKeyVBGAMVACVNZWFB-UHFFFAOYSA-N
XLogP-0.43
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexylmethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858431
1-[(4-hydroxycyclohexyl)methylsulfamoyl]piperidine-3-carboxylic acid
CID 106120655
1-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]piperidine-3-carboxylic acid
CID 81043349
4-[[(3-methylpiperidin-1-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 79526114
1-[(3-methyl-2-propan-2-ylbutyl)sulfamoyl]piperidine-3-carboxylic acid
CID 102903673
1-[3-(methanesulfonamido)propylsulfamoyl]piperidine-3-carboxylic acid
CID 106334906
(3S)-1-(2-methoxyethylsulfamoyl)piperidine-3-carboxylic acid
CID 104978646
1-(3,3-dimethylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 113227859
1-(2-methylsulfanylethylsulfamoyl)piperidine-3-carboxylic acid
CID 60858603
4-[(pyrrolidin-1-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525053
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267
1-(2-methylbutylsulfamoyl)piperidine-3-carboxylic acid
CID 62693713

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid (CID 60859573) is 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid is CN1CCC(CNS(=O)(=O)N2CCCC(C(=O)O)C2)C1.
What is the InChIKey of 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid?
The InChIKey is VBGAMVACVNZWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-14-6-4-10(8-14)7-13-20(18,19)15-5-2-3-11(9-15)12(16)17/h10-11,13H,2-9H2,1H3,(H,16,17).
What are the key properties of 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid?
1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrolidin-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 60859573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).