ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate

C13H22N2O3S — CID 101496891

IUPACethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
SMILESCCOC(=O)C(NS(=O)C(C)(C)C)c1cccn1C
InChIInChI=1S/C13H22N2O3S/c1-6-18-12(16)11(10-8-7-9-15(10)5)14-19(17)13(2,3)4/h7-9,11,14H,6H2,1-5H3
InChIKeyLPTHUMFBJXKXIX-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate

ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate (PubChem CID 101496891) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
PubChem CID101496891
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Nameethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate
SMILESCCOC(=O)C(NS(=O)C(C)(C)C)c1cccn1C
InChIInChI=1S/C13H22N2O3S/c1-6-18-12(16)11(10-8-7-9-15(10)5)14-19(17)13(2,3)4/h7-9,11,14H,6H2,1-5H3
InChIKeyLPTHUMFBJXKXIX-UHFFFAOYSA-N
XLogP1.68
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 1-methylpyrrol-2-acetate
CID 103992
Methyl 2-amino-2-(pyridin-2-YL)acetate
CID 10909919
methyl 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-[(methylsulfonyl)amino]propanoate
CID 4620824
Ethyl N-methyl-2-pyrroleacetate
CID 97469
Methyl 2-(methoxycarbonylamino)-2-(1-methylpyrrol-2-yl)acetate
CID 73121047
Ethyl 2-amino-2-(pyridin-2-yl)acetate
CID 4570669
N-methyl-3-[3-(1-methylpyrrol-2-yl)morpholin-4-yl]propane-1-sulfonamide
CID 91661826
ethyl 2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
CID 74322119
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate
CID 25129763
methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate
CID 7012579
ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
CID 24809221
methyl (2S)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate
CID 40421105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate?
The IUPAC name of ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate (CID 101496891) is ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate?
The canonical SMILES for ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate is CCOC(=O)C(NS(=O)C(C)(C)C)c1cccn1C.
What is the InChIKey of ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate?
The InChIKey is LPTHUMFBJXKXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-6-18-12(16)11(10-8-7-9-15(10)5)14-19(17)13(2,3)4/h7-9,11,14H,6H2,1-5H3.
What are the key properties of ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate?
ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate has a molecular weight of 286.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylsulfinylamino)-2-(1-methylpyrrol-2-yl)acetate is sourced from PubChem (CID 101496891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).