tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate

C21H30N2O5S — CID 118366754

IUPACtert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC=CS(=O)(=O)N(C2)C(COCc2ccccc2)C1
InChIInChI=1S/C21H30N2O5S/c1-21(2,3)28-20(24)22-12-18-10-7-11-29(25,26)23(13-18)19(14-22)16-27-15-17-8-5-4-6-9-17/h4-9,11,18-19H,10,12-16H2,1-3H3
InChIKeyUXRPKNUIHSQFFN-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.99
Rot. Bonds4

About tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate

tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate (PubChem CID 118366754) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate
PubChem CID118366754
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Nametert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC=CS(=O)(=O)N(C2)C(COCc2ccccc2)C1
InChIInChI=1S/C21H30N2O5S/c1-21(2,3)28-20(24)22-12-18-10-7-11-29(25,26)23(13-18)19(14-22)16-27-15-17-8-5-4-6-9-17/h4-9,11,18-19H,10,12-16H2,1-3H3
InChIKeyUXRPKNUIHSQFFN-UHFFFAOYSA-N
XLogP2.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate (CID 118366754) is tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CC2CC=CS(=O)(=O)N(C2)C(COCc2ccccc2)C1.
What is the InChIKey of tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate?
The InChIKey is UXRPKNUIHSQFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-21(2,3)28-20(24)22-12-18-10-7-11-29(25,26)23(13-18)19(14-22)16-27-15-17-8-5-4-6-9-17/h4-9,11,18-19H,10,12-16H2,1-3H3.
What are the key properties of tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate?
tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dioxo-10-(phenylmethoxymethyl)-2λ6-thia-1,8-diazabicyclo[4.4.1]undec-3-ene-8-carboxylate is sourced from PubChem (CID 118366754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).