tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate

C16H28N2O3S — CID 77277711

IUPACtert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate
SMILESCC(NS(=O)C(C)(C)C)c1cc(C(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C16H28N2O3S/c1-11(17-22(20)16(5,6)7)13-9-12(10-18(13)8)14(19)21-15(2,3)4/h9-11,17H,1-8H3
InChIKeyXOILHSFFSZZJPE-UHFFFAOYSA-N
MW328.48 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate

tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate (PubChem CID 77277711) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate
PubChem CID77277711
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Nametert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate
SMILESCC(NS(=O)C(C)(C)C)c1cc(C(=O)OC(C)(C)C)cn1C
InChIInChI=1S/C16H28N2O3S/c1-11(17-22(20)16(5,6)7)13-9-12(10-18(13)8)14(19)21-15(2,3)4/h9-11,17H,1-8H3
InChIKeyXOILHSFFSZZJPE-UHFFFAOYSA-N
XLogP3.09
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate?
The IUPAC name of tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate (CID 77277711) is tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate?
The canonical SMILES for tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate is CC(NS(=O)C(C)(C)C)c1cc(C(=O)OC(C)(C)C)cn1C.
What is the InChIKey of tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate?
The InChIKey is XOILHSFFSZZJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-11(17-22(20)16(5,6)7)13-9-12(10-18(13)8)14(19)21-15(2,3)4/h9-11,17H,1-8H3.
What are the key properties of tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate?
tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate has a molecular weight of 328.48 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[1-(tert-butylsulfinylamino)ethyl]-1-methylpyrrole-3-carboxylate is sourced from PubChem (CID 77277711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).