methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate

C12H25N3O4S — CID 120778948

IUPACmethyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C12H25N3O4S/c1-12(2)9-15(8-5-10(12)13)20(17,18)14(3)7-6-11(16)19-4/h10H,5-9,13H2,1-4H3
InChIKeyAXMOGPVBVBSSSF-UHFFFAOYSA-N
MW307.42 g/mol
LogP-0.21
Rot. Bonds5

About methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate

methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate (PubChem CID 120778948) has the molecular formula C12H25N3O4S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
PubChem CID120778948
Molecular FormulaC12H25N3O4S
Molecular Weight307.42 g/mol
Exact Mass307.16
IUPAC Namemethyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)S(=O)(=O)N1CCC(N)C(C)(C)C1
InChIInChI=1S/C12H25N3O4S/c1-12(2)9-15(8-5-10(12)13)20(17,18)14(3)7-6-11(16)19-4/h10H,5-9,13H2,1-4H3
InChIKeyAXMOGPVBVBSSSF-UHFFFAOYSA-N
XLogP-0.21
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate with MolForge

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Related Compounds

4-amino-N,3,3-trimethyl-N-propylpiperidine-1-sulfonamide;hydrochloride
CID 120779800
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
CID 120777156
methyl 3-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonyl-methylamino]propanoate
CID 102685193
methyl 3-[(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 81096925
methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
CID 107271341
methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate
CID 106313446
methyl 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl-methylamino]propanoate
CID 103834182
methyl 4-[methyl(morpholin-4-ylsulfonyl)amino]butanoate
CID 54940579
methyl 3-[(1,4-dimethylpiperidin-4-yl)methylsulfamoyl-methylamino]propanoate
CID 107163159
methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
CID 114393227
3,3-dimethyl-1-methylsulfonylpiperidin-4-amine
CID 115269791
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride
CID 120876999

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate (CID 120778948) is methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate is COC(=O)CCN(C)S(=O)(=O)N1CCC(N)C(C)(C)C1.
What is the InChIKey of methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate?
The InChIKey is AXMOGPVBVBSSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O4S/c1-12(2)9-15(8-5-10(12)13)20(17,18)14(3)7-6-11(16)19-4/h10H,5-9,13H2,1-4H3.
What are the key properties of methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate?
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate has a molecular weight of 307.42 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate is sourced from PubChem (CID 120778948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).