methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate

C17H23NO4S — CID 177217650

IUPACmethyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate
SMILESCOC(=O)CC1CCC2(CCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-13-4-6-15(7-5-13)23(20,21)18-14(12-16(19)22-2)8-11-17(18)9-3-10-17/h4-7,14H,3,8-12H2,1-2H3
InChIKeyDPXVRLIZCSBLPB-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.63
Rot. Bonds4

About methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate

methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate (PubChem CID 177217650) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate
PubChem CID177217650
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate
SMILESCOC(=O)CC1CCC2(CCC2)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-13-4-6-15(7-5-13)23(20,21)18-14(12-16(19)22-2)8-11-17(18)9-3-10-17/h4-7,14H,3,8-12H2,1-2H3
InChIKeyDPXVRLIZCSBLPB-UHFFFAOYSA-N
XLogP2.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-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

Related Compounds

methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 16746537
methyl 2-[(3S)-2-octyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747501
methyl 2-[(3S)-5-fluoro-2-octyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl]acetate
CID 24747566
methyl 2-[(3S)-2-tert-butyl-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]acetate
CID 24747487
methyl 2-[(3S)-1,1-dioxo-2-propan-2-yl-3H-1,2-benzothiazol-3-yl]acetate
CID 24747550
dimethyl (2R)-2-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-3,3-dicarboxylate
CID 53384269
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 2-(1-tosylpyrrolidin-2-yl)acetate
CID 400934
Methyl 2-(4,4-dimethyl-1-tosylpyrrolidin-2-yl)acetate
CID 11370783
Methyl 2-[3-(4-methylphenyl)sulfonyl-2-oxo-5-(2-phenylethyl)-1,3-oxazolidin-4-yl]acetate
CID 67865075
Methyl 9-(4-methylphenyl)sulfonyl-9-azabicyclo[4.2.1]non-2-ene-2-carboxylate
CID 85313648
Methyl 2-(5-oxo-4-phenyl-1-tosylpyrrolidin-2-yl)acetate
CID 177217617

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate?
The IUPAC name of methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate (CID 177217650) is methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate is COC(=O)CC1CCC2(CCC2)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate?
The InChIKey is DPXVRLIZCSBLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-13-4-6-15(7-5-13)23(20,21)18-14(12-16(19)22-2)8-11-17(18)9-3-10-17/h4-7,14H,3,8-12H2,1-2H3.
What are the key properties of methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate?
methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate has a molecular weight of 337.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-methylphenyl)sulfonyl-5-azaspiro[3.4]octan-6-yl]acetate is sourced from PubChem (CID 177217650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).