tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C18H21NO5S — CID 101257427

IUPACtert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@H]2C(=O)[C@H]3C=C[C@@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO5S/c1-11-5-7-12(8-6-11)25(22,23)16-14-10-9-13(15(16)20)19(14)17(21)24-18(2,3)4/h5-10,13-14,16H,1-4H3/t13-,14+,16-/m1/s1
InChIKeyHSHUICMDSLHIBV-IJEWVQPXSA-N
MW363.44 g/mol
LogP2.26
Rot. Bonds2

About tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 101257427) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID101257427
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Nametert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)[C@H]2C(=O)[C@H]3C=C[C@@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H21NO5S/c1-11-5-7-12(8-6-11)25(22,23)16-14-10-9-13(15(16)20)19(14)17(21)24-18(2,3)4/h5-10,13-14,16H,1-4H3/t13-,14+,16-/m1/s1
InChIKeyHSHUICMDSLHIBV-IJEWVQPXSA-N
XLogP2.26
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.26
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

(2S)-2-[[(1S,2S,3S,4R)-3-(4-methylphenyl)sulfonyl-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-en-2-yl]oxy]propanoic acid
CID 10646632
tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11762861
tert-butyl (1R,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10786087
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (1R,2R,4S,5S)-3-oxo-2,4-diphenyl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 10785704
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 155606088
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
5-hydroxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylic acid
CID 138473421
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 101257427) is tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is Cc1ccc(S(=O)(=O)[C@H]2C(=O)[C@H]3C=C[C@@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is HSHUICMDSLHIBV-IJEWVQPXSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-11-5-7-12(8-6-11)25(22,23)16-14-10-9-13(15(16)20)19(14)17(21)24-18(2,3)4/h5-10,13-14,16H,1-4H3/t13-,14+,16-/m1/s1.
What are the key properties of tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 363.44 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 101257427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).