methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate

C12H22N2O4S — CID 120874816

IUPACmethyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCC(N)C1
InChIInChI=1S/C12H22N2O4S/c1-18-12(15)10-4-2-3-5-11(10)19(16,17)14-7-6-9(13)8-14/h9-11H,2-8,13H2,1H3
InChIKeyOBNBCKILYNZOAH-UHFFFAOYSA-N
MW290.39 g/mol
LogP0.08
Rot. Bonds3

About methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate

methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate (PubChem CID 120874816) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate
PubChem CID120874816
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCC(N)C1
InChIInChI=1S/C12H22N2O4S/c1-18-12(15)10-4-2-3-5-11(10)19(16,17)14-7-6-9(13)8-14/h9-11H,2-8,13H2,1H3
InChIKeyOBNBCKILYNZOAH-UHFFFAOYSA-N
XLogP0.08
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride
CID 120876999
methyl 2-(3-propan-2-ylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylate
CID 103343391
methyl 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylate
CID 106835677
methyl 2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylcyclopentane-1-carboxylate
CID 107215602
methyl 1-[(3R)-3-aminopiperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 102984420
methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate
CID 136532512
methyl 2-(2-cyanomorpholin-4-yl)sulfonylcyclopentane-1-carboxylate
CID 103343209
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)cyclopentane-1-carboxylate
CID 103342136
methyl 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylate
CID 103342459
methyl 2-chlorosulfonylcyclopentane-1-carboxylate
CID 83853182
trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate
CID 98115809
methyl 2-(1-azabicyclo[2.2.2]octan-3-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342193

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate (CID 120874816) is methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate is COC(=O)C1CCCCC1S(=O)(=O)N1CCC(N)C1.
What is the InChIKey of methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate?
The InChIKey is OBNBCKILYNZOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-18-12(15)10-4-2-3-5-11(10)19(16,17)14-7-6-9(13)8-14/h9-11H,2-8,13H2,1H3.
What are the key properties of methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate?
methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate has a molecular weight of 290.39 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 120874816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).