methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate

C16H21NO6S — CID 162634651

IUPACmethyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
SMILESCOC[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccccc1C(=O)OC)C2
InChIInChI=1S/C16H21NO6S/c1-21-10-16-9-17(7-12(16)8-23-11-16)24(19,20)14-6-4-3-5-13(14)15(18)22-2/h3-6,12H,7-11H2,1-2H3/t12-,16-/m0/s1
InChIKeyNRTQCBSWDNZCDG-LRDDRELGSA-N
MW355.41 g/mol
LogP0.76
Rot. Bonds5

About methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate

methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate (PubChem CID 162634651) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
PubChem CID162634651
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Namemethyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate
SMILESCOC[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccccc1C(=O)OC)C2
InChIInChI=1S/C16H21NO6S/c1-21-10-16-9-17(7-12(16)8-23-11-16)24(19,20)14-6-4-3-5-13(14)15(18)22-2/h3-6,12H,7-11H2,1-2H3/t12-,16-/m0/s1
InChIKeyNRTQCBSWDNZCDG-LRDDRELGSA-N
XLogP0.76
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate with MolForge

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Related Compounds

(3aR,6aS)-5-(5-chloro-2-methoxyphenyl)sulfonyl-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162636213
6-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]-4-methyl-1H-quinolin-2-one
CID 162631423
methyl 2-(3-methylpyrrolidin-1-yl)sulfonylbenzoate
CID 113229712
[(3aS,6aR)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(4-methoxyphenyl)methanone
CID 97420854
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 63264152
N-[[(3aR,6aR)-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide
CID 97420728
(3aR,6aS)-3a-(methoxymethyl)-5-quinoxalin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 162637925
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
methyl 2-(2-ethylthiomorpholin-4-yl)sulfonylbenzoate
CID 103698292
2-[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 163312846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate?
The IUPAC name of methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate (CID 162634651) is methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate.
What is the SMILES notation for methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate?
The canonical SMILES for methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate is COC[C@@]12COC[C@@H]1CN(S(=O)(=O)c1ccccc1C(=O)OC)C2.
What is the InChIKey of methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate?
The InChIKey is NRTQCBSWDNZCDG-LRDDRELGSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-21-10-16-9-17(7-12(16)8-23-11-16)24(19,20)14-6-4-3-5-13(14)15(18)22-2/h3-6,12H,7-11H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate?
methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate has a molecular weight of 355.41 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3aR,6aS)-3a-(methoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]sulfonyl]benzoate is sourced from PubChem (CID 162634651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).