methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C17H20N2O4 — CID 51083201

IUPACmethyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2O)c1C
InChIInChI=1S/C17H20N2O4/c1-10-14(17(22)23-4)11(2)18-15(10)16(21)19(3)9-12-7-5-6-8-13(12)20/h5-8,18,20H,9H2,1-4H3
InChIKeyKKYNURDTARFESL-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.40
Rot. Bonds4

About methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 51083201) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID51083201
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namemethyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2O)c1C
InChIInChI=1S/C17H20N2O4/c1-10-14(17(22)23-4)11(2)18-15(10)16(21)19(3)9-12-7-5-6-8-13(12)20/h5-8,18,20H,9H2,1-4H3
InChIKeyKKYNURDTARFESL-UHFFFAOYSA-N
XLogP2.40
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-ethyl-5-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 31138635
methyl 2,4-dimethyl-5-[(2S)-2-[methyl-[(2-methylphenyl)methyl]amino]propanoyl]-1H-pyrrole-3-carboxylate
CID 8516723
methyl 5-[benzyl(butan-2-yl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56536486
methyl 5-[2-(4-fluorophenyl)ethyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86832502
methyl 5-[2-[(2-fluorophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9034576
methyl 5-[benzyl(2-hydroxyethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 86927526
4-acetyl-N,3,5-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 38258314
2-methoxyethyl 2,4-dimethyl-5-[methyl-[(4-phenylphenyl)methyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55718616
ethyl 5-[furan-2-ylmethyl-[(2-hydroxyphenyl)methyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 78798734
methyl 5-[2-[(2,3-dimethoxyphenyl)methyl-methylamino]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46801626
methyl 5-[[(2R)-2-(dimethylamino)-2-phenylethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41292728
methyl 5-[3-[benzyl(methyl)amino]propylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 41306191

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 51083201) is methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2ccccc2O)c1C.
What is the InChIKey of methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KKYNURDTARFESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-14(17(22)23-4)11(2)18-15(10)16(21)19(3)9-12-7-5-6-8-13(12)20/h5-8,18,20H,9H2,1-4H3.
What are the key properties of methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-hydroxyphenyl)methyl-methylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 51083201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).