tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C25H29NO6S2 — CID 11762861

IUPACtert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H29NO6S2/c1-16-6-10-18(11-7-16)33(28,29)22-20-14-15-21(26(20)24(27)32-25(3,4)5)23(22)34(30,31)19-12-8-17(2)9-13-19/h6-13,20-21H,14-15H2,1-5H3/t20-,21+
InChIKeyWNQGIJQVJPBELC-OYRHEFFESA-N
MW503.64 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 11762861) has the molecular formula C25H29NO6S2 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID11762861
Molecular FormulaC25H29NO6S2
Molecular Weight503.64 g/mol
Exact Mass503.14
IUPAC Nametert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCc1ccc(S(=O)(=O)C2=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H29NO6S2/c1-16-6-10-18(11-7-16)33(28,29)22-20-14-15-21(26(20)24(27)32-25(3,4)5)23(22)34(30,31)19-12-8-17(2)9-13-19/h6-13,20-21H,14-15H2,1-5H3/t20-,21+
InChIKeyWNQGIJQVJPBELC-OYRHEFFESA-N
XLogP4.54
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate with MolForge

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Related Compounds

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,4R,5R,6S)-5,6-dihydroxy-2-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 10786087
tert-butyl (1R,6R)-2-[2-(4-methylphenyl)sulfonyloxyacetyl]-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 10646541
tert-butyl (2S,5R)-2-formyl-5-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 155606088
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 2-[C-(4-methylphenyl)sulfonylcarbonohydrazonoyl]piperidine-1-carboxylate
CID 69397642
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
CID 125180404
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (1R,4S,5R)-5-(4-methylphenyl)sulfonyl-6-oxo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 101257427
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 11762861) is tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is Cc1ccc(S(=O)(=O)C2=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]3CC[C@H]2N3C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is WNQGIJQVJPBELC-OYRHEFFESA-N. The full InChI is InChI=1S/C25H29NO6S2/c1-16-6-10-18(11-7-16)33(28,29)22-20-14-15-21(26(20)24(27)32-25(3,4)5)23(22)34(30,31)19-12-8-17(2)9-13-19/h6-13,20-21H,14-15H2,1-5H3/t20-,21+.
What are the key properties of tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 503.64 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-2,3-bis-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 11762861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).