methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate

C9H16ClNO4S — CID 63665399

IUPACmethyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)CCl
InChIInChI=1S/C9H16ClNO4S/c1-15-9(12)6-8-4-2-3-5-11(8)16(13,14)7-10/h8H,2-7H2,1H3
InChIKeySPJGWLHHXPIRHQ-UHFFFAOYSA-N
MW269.75 g/mol
LogP0.93
Rot. Bonds4

About methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate

methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate (PubChem CID 63665399) has the molecular formula C9H16ClNO4S and a molecular weight of 269.75 g/mol. Its IUPAC name is methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate
PubChem CID63665399
Molecular FormulaC9H16ClNO4S
Molecular Weight269.75 g/mol
Exact Mass269.05
IUPAC Namemethyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate
SMILESCOC(=O)CC1CCCCN1S(=O)(=O)CCl
InChIInChI=1S/C9H16ClNO4S/c1-15-9(12)6-8-4-2-3-5-11(8)16(13,14)7-10/h8H,2-7H2,1H3
InChIKeySPJGWLHHXPIRHQ-UHFFFAOYSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate?
The IUPAC name of methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate (CID 63665399) is methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate is COC(=O)CC1CCCCN1S(=O)(=O)CCl.
What is the InChIKey of methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate?
The InChIKey is SPJGWLHHXPIRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4S/c1-15-9(12)6-8-4-2-3-5-11(8)16(13,14)7-10/h8H,2-7H2,1H3.
What are the key properties of methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate?
methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate has a molecular weight of 269.75 g/mol, XLogP of 0.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(chloromethylsulfonyl)piperidin-2-yl]acetate is sourced from PubChem (CID 63665399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).