6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

C17H22N2O4 — CID 72891012

IUPAC6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)cc21
InChIInChI=1S/C17H22N2O4/c1-16(2)9-19(10-17(16,3)22)15(21)11-5-6-13-12(7-11)18(4)14(20)8-23-13/h5-7,22H,8-10H2,1-4H3/t17-/m0/s1
InChIKeyPCLWUDBNQUVXAX-KRWDZBQOSA-N
MW318.37 g/mol
LogP1.27
Rot. Bonds1

About 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 72891012) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID72891012
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)cc21
InChIInChI=1S/C17H22N2O4/c1-16(2)9-19(10-17(16,3)22)15(21)11-5-6-13-12(7-11)18(4)14(20)8-23-13/h5-7,22H,8-10H2,1-4H3/t17-/m0/s1
InChIKeyPCLWUDBNQUVXAX-KRWDZBQOSA-N
XLogP1.27
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (CID 72891012) is 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CC(C)(C)[C@@](C)(O)C3)cc21.
What is the InChIKey of 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is PCLWUDBNQUVXAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-16(2)9-19(10-17(16,3)22)15(21)11-5-6-13-12(7-11)18(4)14(20)8-23-13/h5-7,22H,8-10H2,1-4H3/t17-/m0/s1.
What are the key properties of 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 318.37 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 72891012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).