methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate

C12H22N2O5S — CID 114393227

IUPACmethyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOCC1=CCN(S(=O)(=O)N(C)CCC(=O)OC)CC1
InChIInChI=1S/C12H22N2O5S/c1-13(7-6-12(15)19-3)20(16,17)14-8-4-11(5-9-14)10-18-2/h4H,5-10H2,1-3H3
InChIKeyLCRVLPGJRVXLMV-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.00
Rot. Bonds7

About methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate

methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate (PubChem CID 114393227) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
PubChem CID114393227
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Namemethyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate
SMILESCOCC1=CCN(S(=O)(=O)N(C)CCC(=O)OC)CC1
InChIInChI=1S/C12H22N2O5S/c1-13(7-6-12(15)19-3)20(16,17)14-8-4-11(5-9-14)10-18-2/h4H,5-10H2,1-3H3
InChIKeyLCRVLPGJRVXLMV-UHFFFAOYSA-N
XLogP0.00
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-4-(methoxymethyl)-N-methyl-3,6-dihydro-2H-pyridine-1-sulfonamide
CID 114413859
methyl 3-[methyl-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]amino]propanoate
CID 106313446
2-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 114408395
methyl 3-[(4-hydroxy-4-methylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 81096925
3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophene-2-carboxylic acid
CID 114408409
methyl 3-[(4-amino-3,3-dimethylpiperidin-1-yl)sulfonyl-methylamino]propanoate
CID 120778948
1-(2-chloroethylsulfonyl)-4-(methoxymethyl)-3,6-dihydro-2H-pyridine
CID 107652550
methyl 4-[methyl(morpholin-4-ylsulfonyl)amino]butanoate
CID 54940579
methyl 3-[(3-cyclopropyl-3-hydroxyazetidin-1-yl)sulfonyl-methylamino]propanoate
CID 102685193
methyl 3-[(7,7-dimethyl-1,4-thiazepan-4-yl)sulfonyl-methylamino]propanoate
CID 107271341
methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-methylamino]propanoate
CID 120777156
methyl 3-[dimethylsulfamoyl(methyl)amino]propanoate
CID 61072575

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate?
The IUPAC name of methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate (CID 114393227) is methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate is COCC1=CCN(S(=O)(=O)N(C)CCC(=O)OC)CC1.
What is the InChIKey of methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate?
The InChIKey is LCRVLPGJRVXLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-13(7-6-12(15)19-3)20(16,17)14-8-4-11(5-9-14)10-18-2/h4H,5-10H2,1-3H3.
What are the key properties of methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate?
methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate has a molecular weight of 306.38 g/mol, XLogP of 0.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methylamino]propanoate is sourced from PubChem (CID 114393227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).