6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

C22H24N2O3 — CID 126454100

IUPAC6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3C[C@@H](c4ccccc4)C(C)(C)C3)cc21
InChIInChI=1S/C22H24N2O3/c1-22(2)14-24(12-17(22)15-7-5-4-6-8-15)21(26)16-9-10-19-18(11-16)23(3)20(25)13-27-19/h4-11,17H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyJJEOLEFALVOURT-KRWDZBQOSA-N
MW364.45 g/mol
LogP3.31
Rot. Bonds2

About 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 126454100) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID126454100
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3C[C@@H](c4ccccc4)C(C)(C)C3)cc21
InChIInChI=1S/C22H24N2O3/c1-22(2)14-24(12-17(22)15-7-5-4-6-8-15)21(26)16-9-10-19-18(11-16)23(3)20(25)13-27-19/h4-11,17H,12-14H2,1-3H3/t17-/m0/s1
InChIKeyJJEOLEFALVOURT-KRWDZBQOSA-N
XLogP3.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 162632414
4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 121495598
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155506669
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155913899
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 164691603
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 56907101

Frequently Asked Questions

What is the IUPAC name of 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (CID 126454100) is 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3C[C@@H](c4ccccc4)C(C)(C)C3)cc21.
What is the InChIKey of 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is JJEOLEFALVOURT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-22(2)14-24(12-17(22)15-7-5-4-6-8-15)21(26)16-9-10-19-18(11-16)23(3)20(25)13-27-19/h4-11,17H,12-14H2,1-3H3/t17-/m0/s1.
What are the key properties of 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 364.45 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 126454100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).