butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C15H18ClNO3 — CID 170917056

IUPACbutyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCOC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO3/c1-2-3-8-20-15(19)11-9-14(18)17(10-11)13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyDOASDWWPTJJQAC-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.04
Rot. Bonds5

About butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 170917056) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID170917056
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Namebutyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCOC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO3/c1-2-3-8-20-15(19)11-9-14(18)17(10-11)13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3
InChIKeyDOASDWWPTJJQAC-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 170917056) is butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is CCCCOC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DOASDWWPTJJQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-2-3-8-20-15(19)11-9-14(18)17(10-11)13-6-4-12(16)5-7-13/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 170917056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).