benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate

C15H18N2O5S — CID 122273339

IUPACbenzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CC2CC1CS2(=O)=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O5S/c18-14(17-8-13-6-12(17)10-23(13,20)21)7-16-15(19)22-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19)
InChIKeyZJDMXLPKRHRQHU-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.31
Rot. Bonds4

About benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate

benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate (PubChem CID 122273339) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate
PubChem CID122273339
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Namebenzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CC2CC1CS2(=O)=O)OCc1ccccc1
InChIInChI=1S/C15H18N2O5S/c18-14(17-8-13-6-12(17)10-23(13,20)21)7-16-15(19)22-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19)
InChIKeyZJDMXLPKRHRQHU-UHFFFAOYSA-N
XLogP0.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate (CID 122273339) is benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate is O=C(NCC(=O)N1CC2CC1CS2(=O)=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate?
The InChIKey is ZJDMXLPKRHRQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5S/c18-14(17-8-13-6-12(17)10-23(13,20)21)7-16-15(19)22-9-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19).
What are the key properties of benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate?
benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate has a molecular weight of 338.39 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 122273339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).