[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate

C20H24N2O3S — CID 71938054

IUPAC[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate
SMILESCC(C)c1ccc(N)c(C(=O)OCC(=O)N2CCCC2c2ccsc2)c1
InChIInChI=1S/C20H24N2O3S/c1-13(2)14-5-6-17(21)16(10-14)20(24)25-11-19(23)22-8-3-4-18(22)15-7-9-26-12-15/h5-7,9-10,12-13,18H,3-4,8,11,21H2,1-2H3
InChIKeyKTPMOBXNUXPKSZ-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.97
Rot. Bonds5

About [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate

[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate (PubChem CID 71938054) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate
PubChem CID71938054
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate
SMILESCC(C)c1ccc(N)c(C(=O)OCC(=O)N2CCCC2c2ccsc2)c1
InChIInChI=1S/C20H24N2O3S/c1-13(2)14-5-6-17(21)16(10-14)20(24)25-11-19(23)22-8-3-4-18(22)15-7-9-26-12-15/h5-7,9-10,12-13,18H,3-4,8,11,21H2,1-2H3
InChIKeyKTPMOBXNUXPKSZ-UHFFFAOYSA-N
XLogP3.97
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate (CID 71938054) is [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate is CC(C)c1ccc(N)c(C(=O)OCC(=O)N2CCCC2c2ccsc2)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate?
The InChIKey is KTPMOBXNUXPKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13(2)14-5-6-17(21)16(10-14)20(24)25-11-19(23)22-8-3-4-18(22)15-7-9-26-12-15/h5-7,9-10,12-13,18H,3-4,8,11,21H2,1-2H3.
What are the key properties of [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate?
[2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate has a molecular weight of 372.49 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-3-ylpyrrolidin-1-yl)ethyl] 2-amino-5-propan-2-ylbenzoate is sourced from PubChem (CID 71938054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).