methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate

C20H23NO3 — CID 11493569

IUPACmethyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(-c3cccn3C)cc1)O2
InChIInChI=1S/C20H23NO3/c1-21-11-3-4-17(21)14-7-5-13(6-8-14)16-12-15-9-10-18(24-15)19(16)20(22)23-2/h3-8,11,15-16,18-19H,9-10,12H2,1-2H3/t15-,16-,18+,19-/m0/s1
InChIKeyYOFKXSATJFBEHG-DKKFBQAASA-N
MW325.41 g/mol
LogP3.52
Rot. Bonds3

About methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11493569) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11493569
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Namemethyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(-c3cccn3C)cc1)O2
InChIInChI=1S/C20H23NO3/c1-21-11-3-4-17(21)14-7-5-13(6-8-14)16-12-15-9-10-18(24-15)19(16)20(22)23-2/h3-8,11,15-16,18-19H,9-10,12H2,1-2H3/t15-,16-,18+,19-/m0/s1
InChIKeyYOFKXSATJFBEHG-DKKFBQAASA-N
XLogP3.52
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3R)-3-(4-bromophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57254226
methyl (1R,2S,3R)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69021407
methyl (1R,2S,3S,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 101385012
methyl (1R,2S,3R,5S)-3-(4-thiophen-2-ylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 11695587
methyl 3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 69023126
methyl (1R,2S,3R,5S)-3-(4-tributylstannylphenyl)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 10650004
methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11645493
1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 18396809
1-[(1R,2S,3R)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 68930271
CID 10232220
CID 10232220
methyl (1R,2S,3R,5S,6S)-6-hydroxy-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 100975133
methyl (1R,2S,3S,5S)-3-[4-(4-acetylphenyl)phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 101047525

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 11493569) is methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(-c3cccn3C)cc1)O2.
What is the InChIKey of methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is YOFKXSATJFBEHG-DKKFBQAASA-N. The full InChI is InChI=1S/C20H23NO3/c1-21-11-3-4-17(21)14-7-5-13(6-8-14)16-12-15-9-10-18(24-15)19(16)20(22)23-2/h3-8,11,15-16,18-19H,9-10,12H2,1-2H3/t15-,16-,18+,19-/m0/s1.
What are the key properties of methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11493569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).