tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate

C17H22ClNO3 — CID 70410385

IUPACtert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C17H22ClNO3/c1-17(2,3)22-16(21)14(19-10-4-5-11-19)15(20)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyBDMUIXFICIXFBS-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.33
Rot. Bonds4

About tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate

tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate (PubChem CID 70410385) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
PubChem CID70410385
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Nametert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESCC(C)(C)OC(=O)C(C(=O)c1ccc(Cl)cc1)N1CCCC1
InChIInChI=1S/C17H22ClNO3/c1-17(2,3)22-16(21)14(19-10-4-5-11-19)15(20)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyBDMUIXFICIXFBS-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.33
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 tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate (CID 70410385) is tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate is CC(C)(C)OC(=O)C(C(=O)c1ccc(Cl)cc1)N1CCCC1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
The InChIKey is BDMUIXFICIXFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO3/c1-17(2,3)22-16(21)14(19-10-4-5-11-19)15(20)12-6-8-13(18)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate?
tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate has a molecular weight of 323.82 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-3-oxo-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 70410385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).