methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate

C17H21NO2 — CID 100793547

IUPACmethyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(C)cc2)n1C(C)C
InChIInChI=1S/C17H21NO2/c1-12(2)18-15(9-10-16(18)17(19)20-4)11-14-7-5-13(3)6-8-14/h5-10,12H,11H2,1-4H3
InChIKeyYVQOIOIHNCHZCG-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.75
Rot. Bonds4

About methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate

methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 100793547) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID100793547
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namemethyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(Cc2ccc(C)cc2)n1C(C)C
InChIInChI=1S/C17H21NO2/c1-12(2)18-15(9-10-16(18)17(19)20-4)11-14-7-5-13(3)6-8-14/h5-10,12H,11H2,1-4H3
InChIKeyYVQOIOIHNCHZCG-UHFFFAOYSA-N
XLogP3.75
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-ethyl-1-propan-2-ylpyrrole-2-carboxylate
CID 100792585
methyl 1-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methyl]pyrrole-2-carboxylate
CID 100793579
1-butan-2-yl-5-[(4-methylphenyl)methyl]pyrrole-2-carbaldehyde
CID 133155149
methyl 1-butan-2-yl-5-(furan-2-ylmethyl)pyrrole-2-carboxylate
CID 133155163
2-[1-methyl-5-[(4-methylphenyl)methyl]pyrrole-2-carbonyl]oxybutanedioic acid
CID 57192070
methyl 2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylate
CID 62331146
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate
CID 22898103
methyl 2-methyl-4-[(4-methylphenyl)methyl]furan-3-carboxylate
CID 11172591
methyl 5-benzyl-1-prop-2-enylpyrrole-2-carboxylate
CID 100793310
methyl 2-bromo-3-[(4-methylphenyl)methyl]imidazole-4-carboxylate
CID 121323995
methyl 3-[(4-methylphenyl)methyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 14305239

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate (CID 100793547) is methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate is COC(=O)c1ccc(Cc2ccc(C)cc2)n1C(C)C.
What is the InChIKey of methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is YVQOIOIHNCHZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(2)18-15(9-10-16(18)17(19)20-4)11-14-7-5-13(3)6-8-14/h5-10,12H,11H2,1-4H3.
What are the key properties of methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate?
methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methylphenyl)methyl]-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 100793547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).