tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

C21H27FN2O4 — CID 140694066

IUPACtert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC1C(=O)N2C(CC(C)(C(=O)OC(C)(C)C)C2c2ccc(F)cc2)C(=O)N1C
InChIInChI=1S/C21H27FN2O4/c1-12-17(25)24-15(18(26)23(12)6)11-21(5,19(27)28-20(2,3)4)16(24)13-7-9-14(22)10-8-13/h7-10,12,15-16H,11H2,1-6H3
InChIKeyIQNBJTJMSNMABG-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.68
Rot. Bonds2

About tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate

tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 140694066) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID140694066
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nametert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCC1C(=O)N2C(CC(C)(C(=O)OC(C)(C)C)C2c2ccc(F)cc2)C(=O)N1C
InChIInChI=1S/C21H27FN2O4/c1-12-17(25)24-15(18(26)23(12)6)11-21(5,19(27)28-20(2,3)4)16(24)13-7-9-14(22)10-8-13/h7-10,12,15-16H,11H2,1-6H3
InChIKeyIQNBJTJMSNMABG-UHFFFAOYSA-N
XLogP2.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

methyl (2S,4S,5R)-2-ethyl-5-(4-fluorophenyl)-1-methyl-4-(piperidine-1-carbonyl)pyrrolidine-2-carboxylate
CID 42402923
Ethyl 3-(2-fluorobenzyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinecarboxylate
CID 45220518
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
tert-butyl (2RS,4SR,5SR)-1-(2-aminoacetyl)-5-(2-fluorophenyl)-4-(morpholinocarbonyl)pyrrolidine-2-carboxylate
CID 86751934
methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,8a-trimethyl-1,4-dioxo-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 90109017
methyl (3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 90109019
Methyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 90109022
methyl (1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylate
CID 90112763
(3R,6S,7S,8aS)-6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 118435881
6-(4-Fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylic acid
CID 118435884
(1S,3S,4S,7S)-4-(4-fluorophenyl)-3,7,11-trimethyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carboxylic acid
CID 118435922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 140694066) is tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is CC1C(=O)N2C(CC(C)(C(=O)OC(C)(C)C)C2c2ccc(F)cc2)C(=O)N1C.
What is the InChIKey of tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is IQNBJTJMSNMABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-12-17(25)24-15(18(26)23(12)6)11-21(5,19(27)28-20(2,3)4)16(24)13-7-9-14(22)10-8-13/h7-10,12,15-16H,11H2,1-6H3.
What are the key properties of tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate?
tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-fluorophenyl)-2,3,7-trimethyl-1,4-dioxo-3,6,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 140694066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).