[2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate

C17H20N2O3 — CID 2440943

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-19-12-6-10-15(19)17(21)22-13-16(20)18-11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,18,20)
InChIKeyVQVNYXBJXGKWLD-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.93
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate

[2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 2440943) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
PubChem CID2440943
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)NCCCc1ccccc1
InChIInChI=1S/C17H20N2O3/c1-19-12-6-10-15(19)17(21)22-13-16(20)18-11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,18,20)
InChIKeyVQVNYXBJXGKWLD-UHFFFAOYSA-N
XLogP1.93
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.93
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-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate (CID 2440943) is [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is VQVNYXBJXGKWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-19-12-6-10-15(19)17(21)22-13-16(20)18-11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,12H,5,9,11,13H2,1H3,(H,18,20).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2440943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).