tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate

C16H24O5S — CID 58558877

IUPACtert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate
SMILESC=C[C@@H]1C[C@]1(CC(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C16H24O5S/c1-5-11-8-16(11,9-14(18)21-15(2,3)4)13(17)10-22(19,20)12-6-7-12/h5,11-12H,1,6-10H2,2-4H3/t11-,16-/m1/s1
InChIKeyZJBHJFAWIZOMLJ-BDJLRTHQSA-N
MW328.43 g/mol
LogP2.06
Rot. Bonds7

About tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate

tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate (PubChem CID 58558877) has the molecular formula C16H24O5S and a molecular weight of 328.43 g/mol. Its IUPAC name is tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate
PubChem CID58558877
Molecular FormulaC16H24O5S
Molecular Weight328.43 g/mol
Exact Mass328.13
IUPAC Nametert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate
SMILESC=C[C@@H]1C[C@]1(CC(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1
InChIInChI=1S/C16H24O5S/c1-5-11-8-16(11,9-14(18)21-15(2,3)4)13(17)10-22(19,20)12-6-7-12/h5,11-12H,1,6-10H2,2-4H3/t11-,16-/m1/s1
InChIKeyZJBHJFAWIZOMLJ-BDJLRTHQSA-N
XLogP2.06
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 58192155
tert-butyl 2-[(1R,2S)-2-ethenyl-1-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]cyclopropyl]acetate
CID 146732242
tert-butyl 2-cyclopentylsulfonylacetate
CID 73425315
tert-butyl 2-ethenylsulfonylacetate
CID 119031248
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
tert-butyl 3-cyclohexylsulfonylpropanoate
CID 116662463
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558947
cis-tert-butyl (1S,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 68578844
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
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
ethyl 2-cyclopropylsulfonylacetate
CID 56604727
tert-butyl (2S,4R)-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(isoquinolin-1-ylamino)pyrrolidine-1-carboxylate
CID 58558505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate?
The IUPAC name of tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate (CID 58558877) is tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate is C=C[C@@H]1C[C@]1(CC(=O)OC(C)(C)C)C(=O)CS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate?
The InChIKey is ZJBHJFAWIZOMLJ-BDJLRTHQSA-N. The full InChI is InChI=1S/C16H24O5S/c1-5-11-8-16(11,9-14(18)21-15(2,3)4)13(17)10-22(19,20)12-6-7-12/h5,11-12H,1,6-10H2,2-4H3/t11-,16-/m1/s1.
What are the key properties of tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate?
tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate has a molecular weight of 328.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]acetate is sourced from PubChem (CID 58558877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).