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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Related Compounds

tert-butyl 4-[(1S)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]benzoate
CID 67396235
tert-butyl 3-[1-(tert-butylsulfinylamino)ethyl]benzoate
CID 76779879
tert-butyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-methylpropyl]benzoate
CID 67395736
tert-butyl 5-chloro-1-methyl-6-oxopyridine-3-carboxylate
CID 133059977
tert-butyl 4-[(1R)-1-(tert-butylsulfinylamino)-2,2,2-trifluoroethyl]benzoate
CID 67395689
N-[1-(5-bromo-1-methyl-2-oxo-4-pyridinyl)ethyl]-2-methylpropane-2-sulfinamide
CID 122588655
N-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
tert-butyl N-[5-[(1R)-1-(tert-butylsulfinylamino)ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 165369432
tert-butyl N-[5-[(1R)-1-[[(R)-tert-butylsulfinyl]amino]ethyl]-2-fluoro-3-(trifluoromethyl)phenyl]carbamate
CID 162452499
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
CID 123323833
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707

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).