methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate

C16H20N2O3 — CID 5459746

IUPACmethyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
SMILESCNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC
InChIInChI=1S/C16H20N2O3/c1-16(14(19)17-2)10-9-13(18(16)15(20)21-3)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,19)/t13-,16+/m0/s1
InChIKeyRMHJEFDNDXUZHL-XJKSGUPXSA-N
MW288.35 g/mol
LogP1.74
Rot. Bonds3

About methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate

methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate (PubChem CID 5459746) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
PubChem CID5459746
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate
SMILESCNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC
InChIInChI=1S/C16H20N2O3/c1-16(14(19)17-2)10-9-13(18(16)15(20)21-3)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,19)/t13-,16+/m0/s1
InChIKeyRMHJEFDNDXUZHL-XJKSGUPXSA-N
XLogP1.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
The IUPAC name of methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate (CID 5459746) is methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate.
What is the SMILES notation for methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
The canonical SMILES for methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate is CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(=O)OC.
What is the InChIKey of methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
The InChIKey is RMHJEFDNDXUZHL-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(14(19)17-2)10-9-13(18(16)15(20)21-3)11-12-7-5-4-6-8-12/h4-10,13H,11H2,1-3H3,(H,17,19)/t13-,16+/m0/s1.
What are the key properties of methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate?
methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-2-benzyl-5-methyl-5-(methylcarbamoyl)-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 5459746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).