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

C16H19NO3 — CID 5459717

IUPACmethyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O
InChIInChI=1S/C16H19NO3/c1-12-9-10-16(15(19)20-3,17(12)13(2)18)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3/t12-,16+/m1/s1
InChIKeyVFVKOGJWZZCPNT-WBMJQRKESA-N
MW273.33 g/mol
LogP1.95
Rot. Bonds3

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

methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate (PubChem CID 5459717) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
PubChem CID5459717
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O
InChIInChI=1S/C16H19NO3/c1-12-9-10-16(15(19)20-3,17(12)13(2)18)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3/t12-,16+/m1/s1
InChIKeyVFVKOGJWZZCPNT-WBMJQRKESA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
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)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
The IUPAC name of methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate (CID 5459717) is methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate.
What is the SMILES notation for methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
The canonical SMILES for methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate is COC(=O)[C@@]1(Cc2ccccc2)C=C[C@@H](C)N1C(C)=O.
What is the InChIKey of methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
The InChIKey is VFVKOGJWZZCPNT-WBMJQRKESA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-9-10-16(15(19)20-3,17(12)13(2)18)11-14-7-5-4-6-8-14/h4-10,12H,11H2,1-3H3/t12-,16+/m1/s1.
What are the key properties of methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate?
methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate is sourced from PubChem (CID 5459717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).