6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

C18H24N2O3 — CID 4613505

IUPAC6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2
InChIInChI=1S/C18H24N2O3/c1-18(2,3)13-6-7-15-14(10-13)20(17(22)12-23-15)11-16(21)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyANUHXLBQTKLJBT-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.33
Rot. Bonds2

About 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one

6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (PubChem CID 4613505) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
PubChem CID4613505
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2
InChIInChI=1S/C18H24N2O3/c1-18(2,3)13-6-7-15-14(10-13)20(17(22)12-23-15)11-16(21)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11-12H2,1-3H3
InChIKeyANUHXLBQTKLJBT-UHFFFAOYSA-N
XLogP2.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one (CID 4613505) is 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is CC(C)(C)c1ccc2c(c1)N(CC(=O)N1CCCC1)C(=O)CO2.
What is the InChIKey of 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
The InChIKey is ANUHXLBQTKLJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)13-6-7-15-14(10-13)20(17(22)12-23-15)11-16(21)19-8-4-5-9-19/h6-7,10H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one?
6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one has a molecular weight of 316.40 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 4613505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).