methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate

C26H35NO6S — CID 102299744

IUPACmethyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1/C(C)=C\C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C26H35NO6S/c1-18(27-14-8-11-21(27)24(29)32-4)15-23(28)33-22-16-19-12-13-26(22,25(19,2)3)17-34(30,31)20-9-6-5-7-10-20/h5-7,9-10,15,19,21-22H,8,11-14,16-17H2,1-4H3/b18-15-/t19-,21-,22-,26-/m0/s1
InChIKeyJREZFHSBOOGJAZ-QYLVLNGZSA-N
MW489.63 g/mol
LogP3.74
Rot. Bonds7

About methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate (PubChem CID 102299744) has the molecular formula C26H35NO6S and a molecular weight of 489.63 g/mol. Its IUPAC name is methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate
PubChem CID102299744
Molecular FormulaC26H35NO6S
Molecular Weight489.63 g/mol
Exact Mass489.22
IUPAC Namemethyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1/C(C)=C\C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C26H35NO6S/c1-18(27-14-8-11-21(27)24(29)32-4)15-23(28)33-22-16-19-12-13-26(22,25(19,2)3)17-34(30,31)20-9-6-5-7-10-20/h5-7,9-10,15,19,21-22H,8,11-14,16-17H2,1-4H3/b18-15-/t19-,21-,22-,26-/m0/s1
InChIKeyJREZFHSBOOGJAZ-QYLVLNGZSA-N
XLogP3.74
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]but-2-enoate
CID 102299736
[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enoate
CID 102299737
methyl (2S)-2-[[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]amino]-4-methylpentanoate
CID 102299738
methyl (2R)-1-[(2R)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl]pyrrolidine-2-carboxylate
CID 102299741
methyl (2S)-1-[(2S)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutan-2-yl]pyrrolidine-2-carboxylate
CID 102299745
methyl (2R)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate
CID 102299746

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate (CID 102299744) is methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1/C(C)=C\C(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C.
What is the InChIKey of methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is JREZFHSBOOGJAZ-QYLVLNGZSA-N. The full InChI is InChI=1S/C26H35NO6S/c1-18(27-14-8-11-21(27)24(29)32-4)15-23(28)33-22-16-19-12-13-26(22,25(19,2)3)17-34(30,31)20-9-6-5-7-10-20/h5-7,9-10,15,19,21-22H,8,11-14,16-17H2,1-4H3/b18-15-/t19-,21-,22-,26-/m0/s1.
What are the key properties of methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 489.63 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(Z)-4-[[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobut-2-en-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102299744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).