tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane

C15H26INO2S — CID 145263109

IUPACtert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CN1CCCC1(C)C#CSI
InChIInChI=1S/C13H20INO2S.C2H6/c1-12(2,3)17-11(16)10-15-8-5-6-13(15,4)7-9-18-14;1-2/h5-6,8,10H2,1-4H3;1-2H3
InChIKeyLHHNKCSPBDFMBS-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane

tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane (PubChem CID 145263109) has the molecular formula C15H26INO2S and a molecular weight of 411.35 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane
PubChem CID145263109
Molecular FormulaC15H26INO2S
Molecular Weight411.35 g/mol
Exact Mass411.07
IUPAC Nametert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane
SMILESCC.CC(C)(C)OC(=O)CN1CCCC1(C)C#CSI
InChIInChI=1S/C13H20INO2S.C2H6/c1-12(2,3)17-11(16)10-15-8-5-6-13(15,4)7-9-18-14;1-2/h5-6,8,10H2,1-4H3;1-2H3
InChIKeyLHHNKCSPBDFMBS-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 129277159
tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate
CID 113241454
tert-butyl (2R)-2-amino-2-methylpyrrolidine-1-carboxylate
CID 154191796
tert-butyl 4-(1-hydroxycyclopentyl)but-3-ynoate
CID 102086964
tert-butyl 2-(3-hydroxy-1-methylpiperidin-3-yl)acetate
CID 115037342
tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride
CID 119040963
tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
CID 56698914
tert-butyl (2R)-2-(aminomethyl)-3,3-dimethylpiperidine-1-carboxylate
CID 99794930
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 2-[4-(2-aminoethyl)-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 24944493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane (CID 145263109) is tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane is CC.CC(C)(C)OC(=O)CN1CCCC1(C)C#CSI.
What is the InChIKey of tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane?
The InChIKey is LHHNKCSPBDFMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20INO2S.C2H6/c1-12(2,3)17-11(16)10-15-8-5-6-13(15,4)7-9-18-14;1-2/h5-6,8,10H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane?
tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane has a molecular weight of 411.35 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-iodosulfanylethynyl)-2-methylpyrrolidin-1-yl]acetate;ethane is sourced from PubChem (CID 145263109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).