tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate

C15H28N2O5S — CID 56804881

IUPACtert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNC(=O)C1CCS(=O)(=O)C1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5S/c1-11(9-17(5)14(19)22-15(2,3)4)8-16-13(18)12-6-7-23(20,21)10-12/h11-12H,6-10H2,1-5H3,(H,16,18)
InChIKeyMATCAVVVMIRFTO-UHFFFAOYSA-N
MW348.47 g/mol
LogP1.04
Rot. Bonds5

About tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 56804881) has the molecular formula C15H28N2O5S and a molecular weight of 348.47 g/mol. Its IUPAC name is tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID56804881
Molecular FormulaC15H28N2O5S
Molecular Weight348.47 g/mol
Exact Mass348.17
IUPAC Nametert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate
SMILESCC(CNC(=O)C1CCS(=O)(=O)C1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O5S/c1-11(9-17(5)14(19)22-15(2,3)4)8-16-13(18)12-6-7-23(20,21)10-12/h11-12H,6-10H2,1-5H3,(H,16,18)
InChIKeyMATCAVVVMIRFTO-UHFFFAOYSA-N
XLogP1.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate (CID 56804881) is tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate is CC(CNC(=O)C1CCS(=O)(=O)C1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is MATCAVVVMIRFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O5S/c1-11(9-17(5)14(19)22-15(2,3)4)8-16-13(18)12-6-7-23(20,21)10-12/h11-12H,6-10H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 348.47 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1,1-dioxothiolane-3-carbonyl)amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 56804881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).