methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate

C11H22N2O4S — CID 43628913

IUPACmethyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O4S/c1-17-11(14)4-3-7-12-10-5-8-13(9-6-10)18(2,15)16/h10,12H,3-9H2,1-2H3
InChIKeyVDBIVCXIPSESCS-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.05
Rot. Bonds6

About methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate

methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate (PubChem CID 43628913) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate
PubChem CID43628913
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Namemethyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate
SMILESCOC(=O)CCCNC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O4S/c1-17-11(14)4-3-7-12-10-5-8-13(9-6-10)18(2,15)16/h10,12H,3-9H2,1-2H3
InChIKeyVDBIVCXIPSESCS-UHFFFAOYSA-N
XLogP-0.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate?
The IUPAC name of methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate (CID 43628913) is methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate?
The canonical SMILES for methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate is COC(=O)CCCNC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate?
The InChIKey is VDBIVCXIPSESCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-17-11(14)4-3-7-12-10-5-8-13(9-6-10)18(2,15)16/h10,12H,3-9H2,1-2H3.
What are the key properties of methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate?
methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate has a molecular weight of 278.37 g/mol, XLogP of -0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylsulfonylpiperidin-4-yl)amino]butanoate is sourced from PubChem (CID 43628913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).