[(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate

C18H21NO4S — CID 102085019

IUPAC[(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]12CCCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-4-17(23-14(3)20)18-12-6-5-7-16(18)19(18)24(21,22)15-10-8-13(2)9-11-15/h1,8-11,16-17H,5-7,12H2,2-3H3/t16-,17+,18+,19?/m0/s1
InChIKeyQPQKTWRNDXHLPP-JCIRIWACSA-N
MW347.44 g/mol
LogP2.25
Rot. Bonds4

About [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate

[(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate (PubChem CID 102085019) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate
PubChem CID102085019
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name[(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate
SMILESC#C[C@@H](OC(C)=O)[C@@]12CCCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-4-17(23-14(3)20)18-12-6-5-7-16(18)19(18)24(21,22)15-10-8-13(2)9-11-15/h1,8-11,16-17H,5-7,12H2,2-3H3/t16-,17+,18+,19?/m0/s1
InChIKeyQPQKTWRNDXHLPP-JCIRIWACSA-N
XLogP2.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R,4S,6R)-4-acetyloxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-3-yl] acetate
CID 16112426
[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] acetate
CID 16680226
[(1R)-1-[(2R,3S)-2-methyl-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]prop-2-ynyl] 2,2-dimethylpropanoate
CID 102085013
[(1R)-3-cyclopropyl-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
CID 102085016
[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]-3-phenylprop-2-ynyl] acetate
CID 102085017
[(1R)-1-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)-2-propan-2-ylaziridin-2-yl]prop-2-ynyl] acetate
CID 102085018
cyclohexyl (2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 134881273
(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]ethanol
CID 134884068
(1S)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]propan-1-ol
CID 134884158
(1R,5R,6S)-1-but-3-enyl-5-methoxy-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptane
CID 135078635
[3-Methyl-3-(4-methylpent-3-enyl)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl acetate
CID 164684301
[(2R,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] acetate
CID 10591863

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate?
The IUPAC name of [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate (CID 102085019) is [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate.
What is the SMILES notation for [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate?
The canonical SMILES for [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate is C#C[C@@H](OC(C)=O)[C@@]12CCCC[C@@H]1N2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate?
The InChIKey is QPQKTWRNDXHLPP-JCIRIWACSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-4-17(23-14(3)20)18-12-6-5-7-16(18)19(18)24(21,22)15-10-8-13(2)9-11-15/h1,8-11,16-17H,5-7,12H2,2-3H3/t16-,17+,18+,19?/m0/s1.
What are the key properties of [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate?
[(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate has a molecular weight of 347.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1R,6S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[4.1.0]heptan-1-yl]prop-2-ynyl] acetate is sourced from PubChem (CID 102085019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).