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

C22H29NO7S — CID 10718429

IUPACtert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCOC(=O)[C@H](C)O[C@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO7S/c1-13-7-9-15(10-8-13)31(26,27)19-17-12-11-16(18(19)29-14(2)20(24)28-6)23(17)21(25)30-22(3,4)5/h7-12,14,16-19H,1-6H3/t14-,16+,17-,18+,19+/m0/s1
InChIKeyDUFICUNHZHXDDV-IKLKHMQRSA-N
MW451.54 g/mol
LogP2.64
Rot. Bonds5

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

tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 10718429) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID10718429
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Nametert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCOC(=O)[C@H](C)O[C@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C22H29NO7S/c1-13-7-9-15(10-8-13)31(26,27)19-17-12-11-16(18(19)29-14(2)20(24)28-6)23(17)21(25)30-22(3,4)5/h7-12,14,16-19H,1-6H3/t14-,16+,17-,18+,19+/m0/s1
InChIKeyDUFICUNHZHXDDV-IKLKHMQRSA-N
XLogP2.64
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 10718429) is tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is COC(=O)[C@H](C)O[C@H]1[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is DUFICUNHZHXDDV-IKLKHMQRSA-N. The full InChI is InChI=1S/C22H29NO7S/c1-13-7-9-15(10-8-13)31(26,27)19-17-12-11-16(18(19)29-14(2)20(24)28-6)23(17)21(25)30-22(3,4)5/h7-12,14,16-19H,1-6H3/t14-,16+,17-,18+,19+/m0/s1.
What are the key properties of tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 451.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,5R,6R)-5-[(2S)-1-methoxy-1-oxopropan-2-yl]oxy-6-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 10718429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).