methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate

C20H27NO5S — CID 177434573

IUPACmethyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2(CCCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H27NO5S/c1-15-7-9-17(10-8-15)27(24,25)21-19(23)16(13-18(22)26-2)14-20(21)11-5-3-4-6-12-20/h7-10,16H,3-6,11-14H2,1-2H3/t16-/m1/s1
InChIKeyFDIDZQSHPVISIJ-MRXNPFEDSA-N
MW393.51 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate

methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate (PubChem CID 177434573) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
PubChem CID177434573
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Namemethyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CC2(CCCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C20H27NO5S/c1-15-7-9-17(10-8-15)27(24,25)21-19(23)16(13-18(22)26-2)14-20(21)11-5-3-4-6-12-20/h7-10,16H,3-6,11-14H2,1-2H3/t16-/m1/s1
InChIKeyFDIDZQSHPVISIJ-MRXNPFEDSA-N
XLogP3.19
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[7-(4-methylphenyl)sulfonyl-6-oxo-7-azaspiro[4.5]decan-8-yl]acetate
CID 177217736
methyl 2-[2-(4-methylphenyl)sulfonyl-3-oxo-2-azaspiro[4.4]nonan-1-yl]acetate
CID 177217711
methyl 2-[2-(4-methylphenyl)sulfonyl-1-oxo-8-oxa-2-azaspiro[4.5]decan-3-yl]acetate
CID 177217604
methyl 2-[5,5-dimethyl-1-(4-methylphenyl)sulfonyl-6-oxopiperidin-2-yl]acetate
CID 177217731
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164
methyl 2-[2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-4-yl]acetate
CID 102334192
methyl 2-[1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetate
CID 17404752
methyl 2-[5-methylidene-1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 101233883
dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 102129986
methyl 2-[(3R,4R)-3-acetyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 122669633
methyl 2-[(2R,4S)-1-(4-methylphenyl)sulfonyl-2-propan-2-ylpiperidin-4-yl]acetate
CID 101353972

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate (CID 177434573) is methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate is COC(=O)C[C@@H]1CC2(CCCCCC2)N(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate?
The InChIKey is FDIDZQSHPVISIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-15-7-9-17(10-8-15)27(24,25)21-19(23)16(13-18(22)26-2)14-20(21)11-5-3-4-6-12-20/h7-10,16H,3-6,11-14H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate?
methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate has a molecular weight of 393.51 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-(4-methylphenyl)sulfonyl-2-oxo-1-azaspiro[4.6]undecan-3-yl]acetate is sourced from PubChem (CID 177434573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).