(2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C15H16N2O3 — CID 2386871

IUPAC(2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(N)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C15H16N2O3/c1-10-8-13(15(19)20-9-14(16)18)11(2)17(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,16,18)
InChIKeyNBKXKGANNQRYHI-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.74
Rot. Bonds4

About (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate

(2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2386871) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2386871
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCC(N)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C15H16N2O3/c1-10-8-13(15(19)20-9-14(16)18)11(2)17(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,16,18)
InChIKeyNBKXKGANNQRYHI-UHFFFAOYSA-N
XLogP1.74
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2386871) is (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is Cc1cc(C(=O)OCC(N)=O)c(C)n1-c1ccccc1.
What is the InChIKey of (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is NBKXKGANNQRYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-8-13(15(19)20-9-14(16)18)11(2)17(10)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H2,16,18).
What are the key properties of (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
(2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2386871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).