methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate

C13H14N2O6S — CID 167003598

IUPACmethyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CN(S(C)(=O)=O)C1)O2
InChIInChI=1S/C13H14N2O6S/c1-20-11(16)8-3-4-10-9(5-8)14-12(17)13(21-10)6-15(7-13)22(2,18)19/h3-5H,6-7H2,1-2H3,(H,14,17)
InChIKeyZKXLPWMUHKEWBK-UHFFFAOYSA-N
MW326.33 g/mol
LogP-0.18
Rot. Bonds2

About methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate

methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate (PubChem CID 167003598) has the molecular formula C13H14N2O6S and a molecular weight of 326.33 g/mol. Its IUPAC name is methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate.

Molecular Properties

Compound Namemethyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate
PubChem CID167003598
Molecular FormulaC13H14N2O6S
Molecular Weight326.33 g/mol
Exact Mass326.06
IUPAC Namemethyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C1(CN(S(C)(=O)=O)C1)O2
InChIInChI=1S/C13H14N2O6S/c1-20-11(16)8-3-4-10-9(5-8)14-12(17)13(21-10)6-15(7-13)22(2,18)19/h3-5H,6-7H2,1-2H3,(H,14,17)
InChIKeyZKXLPWMUHKEWBK-UHFFFAOYSA-N
XLogP-0.18
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate with MolForge

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxamide
CID 167003487
methyl 4-oxospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098940
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-7-carboxylate
CID 115100077
6-methoxycarbonyl-2,4-dimethyl-3H-1,4-benzoxazine-2-carboxylic acid
CID 126646074
methyl 2'-oxospiro[1,3-dioxane-2,3'-1H-indole]-5'-carboxylate
CID 68658424
methyl 4-oxospiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-7-carboxylate
CID 115100177
methyl 4-hydroxy-2,3,4,5-tetrahydro-1,5-benzoxazepine-7-carboxylate
CID 123651404
methyl 2-ethoxy-3,4-dihydro-2H-1,4-benzoxazine-6-carboxylate
CID 57332140
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301

Frequently Asked Questions

What is the IUPAC name of methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate?
The IUPAC name of methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate (CID 167003598) is methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate.
What is the SMILES notation for methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate?
The canonical SMILES for methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C1(CN(S(C)(=O)=O)C1)O2.
What is the InChIKey of methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate?
The InChIKey is ZKXLPWMUHKEWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6S/c1-20-11(16)8-3-4-10-9(5-8)14-12(17)13(21-10)6-15(7-13)22(2,18)19/h3-5H,6-7H2,1-2H3,(H,14,17).
What are the key properties of methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate?
methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate has a molecular weight of 326.33 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-methylsulfonyl-3-oxospiro[4H-1,4-benzoxazine-2,3'-azetidine]-6-carboxylate is sourced from PubChem (CID 167003598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).