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

C26H37NO6S — CID 102299741

IUPACmethyl (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
SMILESCOC(=O)[C@H]1CCCN1[C@H](C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C26H37NO6S/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/h5-7,9-10,18-19,21-22H,8,11-17H2,1-4H3/t18-,19+,21-,22+,26+/m1/s1
InChIKeyDKXUEKYBYOGXSD-HZDFKLKKSA-N
MW491.65 g/mol
LogP3.61
Rot. Bonds8

About 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

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 (PubChem CID 102299741) has the molecular formula C26H37NO6S and a molecular weight of 491.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID102299741
Molecular FormulaC26H37NO6S
Molecular Weight491.65 g/mol
Exact Mass491.23
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1CCCN1[C@H](C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C
InChIInChI=1S/C26H37NO6S/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/h5-7,9-10,18-19,21-22H,8,11-17H2,1-4H3/t18-,19+,21-,22+,26+/m1/s1
InChIKeyDKXUEKYBYOGXSD-HZDFKLKKSA-N
XLogP3.61
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

[(1R,2S,4S)-1-(benzenesulfonylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (3S)-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]butanoate
CID 102299740
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
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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1CCCN1[C@H](C)CC(=O)O[C@H]1C[C@@H]2CC[C@@]1(CS(=O)(=O)c1ccccc1)C2(C)C.
What is the InChIKey of 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?
The InChIKey is DKXUEKYBYOGXSD-HZDFKLKKSA-N. The full InChI is InChI=1S/C26H37NO6S/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/h5-7,9-10,18-19,21-22H,8,11-17H2,1-4H3/t18-,19+,21-,22+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.65 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102299741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).