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

C20H21NO3 — CID 11645493

IUPACmethyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(-c3cccn3C)cc2)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H21NO3/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/h3-8,11,15,18H,9-10,12H2,1-2H3/t15-,18+/m0/s1
InChIKeyPGZFTWRXWCVBCF-MAUKXSAKSA-N
MW323.39 g/mol
LogP3.57
Rot. Bonds3

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

methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 11645493) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID11645493
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(-c3cccn3C)cc2)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C20H21NO3/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/h3-8,11,15,18H,9-10,12H2,1-2H3/t15-,18+/m0/s1
InChIKeyPGZFTWRXWCVBCF-MAUKXSAKSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 22952153
methyl 3-(1,3-benzoxazol-2-yl)-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 70691566
methyl (1R,2S,3R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 11493569
1-[(1S)-3-naphthalen-2-yl-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one
CID 68930258
1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone
CID 84668969
methyl 3-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 147502721
methyl (1S,5R,7R)-7-hydroxy-8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11140281
methyl 4-[1-(4-methylphenyl)pyrrol-2-yl]benzoate
CID 122399826
methyl 5-(4-chlorophenyl)-1-methylpyrrole-2-carboxylate
CID 117223101
methyl 1-cyclobutylpyrrole-2-carboxylate
CID 114609410
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-methyl-2-(4-prop-1-en-2-ylphenyl)pyrrole
CID 174651508

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 11645493) is methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(-c3cccn3C)cc2)C[C@@H]2CC[C@H]1O2.
What is the InChIKey of methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PGZFTWRXWCVBCF-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H21NO3/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/h3-8,11,15,18H,9-10,12H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-oxabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 11645493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).