ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate

C21H29NO4 — CID 3071507

IUPACethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
SMILESCCCC(CCC)C(=O)N1CC(c2ccccc2)C(C(=O)OCC)C1=O
InChIInChI=1S/C21H29NO4/c1-4-10-16(11-5-2)19(23)22-14-17(15-12-8-7-9-13-15)18(20(22)24)21(25)26-6-3/h7-9,12-13,16-18H,4-6,10-11,14H2,1-3H3
InChIKeyGYIYRIOXIRNPRT-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.53
Rot. Bonds8

About ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate

ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate (PubChem CID 3071507) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
PubChem CID3071507
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Nameethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate
SMILESCCCC(CCC)C(=O)N1CC(c2ccccc2)C(C(=O)OCC)C1=O
InChIInChI=1S/C21H29NO4/c1-4-10-16(11-5-2)19(23)22-14-17(15-12-8-7-9-13-15)18(20(22)24)21(25)26-6-3/h7-9,12-13,16-18H,4-6,10-11,14H2,1-3H3
InChIKeyGYIYRIOXIRNPRT-UHFFFAOYSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate (CID 3071507) is ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate is CCCC(CCC)C(=O)N1CC(c2ccccc2)C(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate?
The InChIKey is GYIYRIOXIRNPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-4-10-16(11-5-2)19(23)22-14-17(15-12-8-7-9-13-15)18(20(22)24)21(25)26-6-3/h7-9,12-13,16-18H,4-6,10-11,14H2,1-3H3.
What are the key properties of ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate?
ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-1-(2-propylpentanoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 3071507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).