tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C18H30NO6S+ — CID 57014295

IUPACtert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)CC(CSC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C18H30NO6S/c1-12-8-7-9-19(12,17(23)25-18(3,4)5)16(22)14(10-15(21)24-6)11-26-13(2)20/h12,14H,7-11H2,1-6H3/q+1/t12-,14?,19?/m1/s1
InChIKeyXUFACRDQWVOCCG-RMQJPMRHSA-N
MW388.51 g/mol
LogP2.91
Rot. Bonds5

About tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57014295) has the molecular formula C18H30NO6S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57014295
Molecular FormulaC18H30NO6S+
Molecular Weight388.51 g/mol
Exact Mass388.18
IUPAC Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)CC(CSC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C18H30NO6S/c1-12-8-7-9-19(12,17(23)25-18(3,4)5)16(22)14(10-15(21)24-6)11-26-13(2)20/h12,14H,7-11H2,1-6H3/q+1/t12-,14?,19?/m1/s1
InChIKeyXUFACRDQWVOCCG-RMQJPMRHSA-N
XLogP2.91
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2-(2-ethoxy-2-oxoethyl)-4-(3-methylbutyl)-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
CID 22467140
(2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57133570
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57169083
3-(acetylsulfanylmethyl)-4-[(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-yl]-4-oxobutanoic acid
CID 57279475
tert-butyl (2R)-1-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 57300402
Methyl 3-(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66112880
Methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanylbutanoate
CID 66113723
Methyl 3-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115115
Methyl 3-(1-cyclopentyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115560
Methyl 3-(2,5-dioxo-1-pentan-3-ylpyrrolidin-3-yl)sulfanyl-2-methylpropanoate
CID 66115561
tert-butyl (3R)-4-[(2S)-2-ethylsulfanylcarbonylpyrrolidin-1-yl]-3-methyl-4-oxobutanoate
CID 158441638

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57014295) is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is COC(=O)CC(CSC(C)=O)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is XUFACRDQWVOCCG-RMQJPMRHSA-N. The full InChI is InChI=1S/C18H30NO6S/c1-12-8-7-9-19(12,17(23)25-18(3,4)5)16(22)14(10-15(21)24-6)11-26-13(2)20/h12,14H,7-11H2,1-6H3/q+1/t12-,14?,19?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57014295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).