methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C17H19FN2O4 — CID 144616473

IUPACmethyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C(=O)N(C)CC(=O)N2C1c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c1-17(16(23)24-3)8-12-15(22)19(2)9-13(21)20(12)14(17)10-4-6-11(18)7-5-10/h4-7,12,14H,8-9H2,1-3H3/t12?,14?,17-/m0/s1
InChIKeyNSSTXBJVUSAGNA-AJUCZRQESA-N
MW334.35 g/mol
LogP1.12
Rot. Bonds2

About methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 144616473) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID144616473
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Namemethyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCOC(=O)[C@@]1(C)CC2C(=O)N(C)CC(=O)N2C1c1ccc(F)cc1
InChIInChI=1S/C17H19FN2O4/c1-17(16(23)24-3)8-12-15(22)19(2)9-13(21)20(12)14(17)10-4-6-11(18)7-5-10/h4-7,12,14H,8-9H2,1-3H3/t12?,14?,17-/m0/s1
InChIKeyNSSTXBJVUSAGNA-AJUCZRQESA-N
XLogP1.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132461761
(2R,3S,5S)-1-[2-(4-fluorophenyl)acetyl]-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
CID 134786475
ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-methyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786611
methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
CID 42402923
methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(oxazinane-2-carbonyl)pyrrolidine-2-carboxylate
CID 42566120
Ethyl 3-(2-fluorobenzyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinecarboxylate
CID 45220518
(2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-(morpholin-4-ylcarbonyl)pyrrolidine-2-carboxylic acid
CID 56740974
5-(3,3-Dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 19709476
5-(3,3-Dimethylpiperidine-1-carbonyl)-2-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 19709645
2-(2-Fluorophenyl)-5-(morpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 19709651
Methyl 3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydroindol-7-yl]propanoate
CID 66917805
tert-butyl (2RS,4SR,5SR)-1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholinocarbonyl)pyrrolidine-2-carboxylate
CID 86751934

Frequently Asked Questions

What is the IUPAC name of methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 144616473) is methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is COC(=O)[C@@]1(C)CC2C(=O)N(C)CC(=O)N2C1c1ccc(F)cc1.
What is the InChIKey of methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is NSSTXBJVUSAGNA-AJUCZRQESA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-17(16(23)24-3)8-12-15(22)19(2)9-13(21)20(12)14(17)10-4-6-11(18)7-5-10/h4-7,12,14H,8-9H2,1-3H3/t12?,14?,17-/m0/s1.
What are the key properties of methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-6-(4-fluorophenyl)-2,7-dimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 144616473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).