2-benzamidoethyl 1-methylpyrrole-2-carboxylate

C15H16N2O3 — CID 71987555

IUPAC2-benzamidoethyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCCNC(=O)c1ccccc1
InChIInChI=1S/C15H16N2O3/c1-17-10-5-8-13(17)15(19)20-11-9-16-14(18)12-6-3-2-4-7-12/h2-8,10H,9,11H2,1H3,(H,16,18)
InChIKeyFVIDFMBGHHJDDB-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.61
Rot. Bonds5

About 2-benzamidoethyl 1-methylpyrrole-2-carboxylate

2-benzamidoethyl 1-methylpyrrole-2-carboxylate (PubChem CID 71987555) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-benzamidoethyl 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name2-benzamidoethyl 1-methylpyrrole-2-carboxylate
PubChem CID71987555
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-benzamidoethyl 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCCNC(=O)c1ccccc1
InChIInChI=1S/C15H16N2O3/c1-17-10-5-8-13(17)15(19)20-11-9-16-14(18)12-6-3-2-4-7-12/h2-8,10H,9,11H2,1H3,(H,16,18)
InChIKeyFVIDFMBGHHJDDB-UHFFFAOYSA-N
XLogP1.61
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamidoethyl 1-methylpyrrole-2-carboxylate?
The IUPAC name of 2-benzamidoethyl 1-methylpyrrole-2-carboxylate (CID 71987555) is 2-benzamidoethyl 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for 2-benzamidoethyl 1-methylpyrrole-2-carboxylate?
The canonical SMILES for 2-benzamidoethyl 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCCNC(=O)c1ccccc1.
What is the InChIKey of 2-benzamidoethyl 1-methylpyrrole-2-carboxylate?
The InChIKey is FVIDFMBGHHJDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-17-10-5-8-13(17)15(19)20-11-9-16-14(18)12-6-3-2-4-7-12/h2-8,10H,9,11H2,1H3,(H,16,18).
What are the key properties of 2-benzamidoethyl 1-methylpyrrole-2-carboxylate?
2-benzamidoethyl 1-methylpyrrole-2-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamidoethyl 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 71987555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).