butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate

C12H24N2O4S — CID 60824974

IUPACbutyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate
SMILESCCCCOC(=O)CNC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-3-4-9-18-12(15)10-13-11-5-7-14(8-6-11)19(2,16)17/h11,13H,3-10H2,1-2H3
InChIKeyYDQSPQBVXDSNLT-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.34
Rot. Bonds7

About butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate

butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate (PubChem CID 60824974) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate
PubChem CID60824974
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Namebutyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate
SMILESCCCCOC(=O)CNC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N2O4S/c1-3-4-9-18-12(15)10-13-11-5-7-14(8-6-11)19(2,16)17/h11,13H,3-10H2,1-2H3
InChIKeyYDQSPQBVXDSNLT-UHFFFAOYSA-N
XLogP0.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.34
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 butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate?
The IUPAC name of butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate (CID 60824974) is butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate.
What is the SMILES notation for butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate?
The canonical SMILES for butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate is CCCCOC(=O)CNC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate?
The InChIKey is YDQSPQBVXDSNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-3-4-9-18-12(15)10-13-11-5-7-14(8-6-11)19(2,16)17/h11,13H,3-10H2,1-2H3.
What are the key properties of butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate?
butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate has a molecular weight of 292.40 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-methylsulfonylpiperidin-4-yl)amino]acetate is sourced from PubChem (CID 60824974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).