benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate

C16H20N2O5S — CID 169184053

IUPACbenzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate
SMILESCC1OS(=O)(=O)N2C3CCC12CN(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C16H20N2O5S/c1-12-16-8-7-14(18(16)24(20,21)23-12)9-17(11-16)15(19)22-10-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyUBUWHPQRUNOEEX-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.51
Rot. Bonds2

About benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate

benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate (PubChem CID 169184053) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate
PubChem CID169184053
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namebenzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate
SMILESCC1OS(=O)(=O)N2C3CCC12CN(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C16H20N2O5S/c1-12-16-8-7-14(18(16)24(20,21)23-12)9-17(11-16)15(19)22-10-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyUBUWHPQRUNOEEX-UHFFFAOYSA-N
XLogP1.51
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
3-O-benzyl 1-O-ethyl 3-azabicyclo[3.2.0]heptane-1,3-dicarboxylate
CID 22100517
benzyl (1S)-3,8-diazatricyclo[6.3.0.01,5]undecane-3-carboxylate
CID 154707787
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111
benzyl (3aS,7aR)-2,2-dioxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 164860562
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
benzyl (3aS,6R,6aR)-6-fluoro-3a-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 67490904
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate?
The IUPAC name of benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate (CID 169184053) is benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate.
What is the SMILES notation for benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate?
The canonical SMILES for benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate is CC1OS(=O)(=O)N2C3CCC12CN(C(=O)OCc1ccccc1)C3.
What is the InChIKey of benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate?
The InChIKey is UBUWHPQRUNOEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-12-16-8-7-14(18(16)24(20,21)23-12)9-17(11-16)15(19)22-10-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate?
benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-4,4-dioxo-3-oxa-4λ6-thia-5,8-diazatricyclo[4.3.2.01,5]undecane-8-carboxylate is sourced from PubChem (CID 169184053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).