tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate

C16H24FNO5S — CID 146732242

IUPACtert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate
SMILESC=C[C@@H]1C[C@]1(CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CF)CC1
InChIInChI=1S/C16H24FNO5S/c1-5-11-8-16(11,9-12(19)23-14(2,3)4)13(20)18-24(21,22)15(10-17)6-7-15/h5,11H,1,6-10H2,2-4H3,(H,18,20)/t11-,16-/m1/s1
InChIKeyRIFDHUSIRWEEPA-BDJLRTHQSA-N
MW361.44 g/mol
LogP1.86
Rot. Bonds7

About tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate

tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate (PubChem CID 146732242) has the molecular formula C16H24FNO5S and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate
PubChem CID146732242
Molecular FormulaC16H24FNO5S
Molecular Weight361.44 g/mol
Exact Mass361.14
IUPAC Nametert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate
SMILESC=C[C@@H]1C[C@]1(CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CF)CC1
InChIInChI=1S/C16H24FNO5S/c1-5-11-8-16(11,9-12(19)23-14(2,3)4)13(20)18-24(21,22)15(10-17)6-7-15/h5,11H,1,6-10H2,2-4H3,(H,18,20)/t11-,16-/m1/s1
InChIKeyRIFDHUSIRWEEPA-BDJLRTHQSA-N
XLogP1.86
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate
CID 58558877
trans-(1R,2S)-1-amino-2-ethenyl-N-[1-(fluoromethyl)cyclopropyl]sulfonylcyclopropane-1-carboxamide
CID 86683200
[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]carbamic acid
CID 89156498
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58192155
tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(1-propylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate
CID 58363333
tert-butyl 2-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-(difluoromethyl)cyclopropyl]acetate;trans-(1R,2R)-2-(difluoromethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 158041635
methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate
CID 158549482
tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-(pyrrolidin-1-ylsulfonylcarbamoyl)cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4,4-dimethylpentanoate
CID 147928740
tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate
CID 58558505
tert-butyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;tert-butyl (3S)-3-[(2R,4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-phenylmethoxy-4-(4-phenylphenyl)pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 159326234
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[ethyl(methyl)sulfamoyl]carbamoyl]cyclopropyl]carbamate
CID 59386553
tert-butyl (3S)-3-[(4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(4-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158011801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate (CID 146732242) is tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate is C=C[C@@H]1C[C@]1(CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1(CF)CC1.
What is the InChIKey of tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate?
The InChIKey is RIFDHUSIRWEEPA-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H24FNO5S/c1-5-11-8-16(11,9-12(19)23-14(2,3)4)13(20)18-24(21,22)15(10-17)6-7-15/h5,11H,1,6-10H2,2-4H3,(H,18,20)/t11-,16-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate?
tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate has a molecular weight of 361.44 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate is sourced from PubChem (CID 146732242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).