tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

C25H33FN4O4 — CID 67155228

IUPACtert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H](c3nccn3COC(=O)C(C)(C)C)Nc3ccc(F)cc3[C@@H]21
InChIInChI=1S/C25H33FN4O4/c1-24(2,3)22(31)33-14-29-12-10-27-21(29)19-16-9-11-30(23(32)34-25(4,5)6)20(16)17-13-15(26)7-8-18(17)28-19/h7-8,10,12-13,16,19-20,28H,9,11,14H2,1-6H3/t16-,19-,20-/m1/s1
InChIKeyCHHLIMXIKFLOGO-NSISKUIASA-N
MW472.56 g/mol
LogP5.03
Rot. Bonds3

About tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate

tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (PubChem CID 67155228) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
PubChem CID67155228
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Nametert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H](c3nccn3COC(=O)C(C)(C)C)Nc3ccc(F)cc3[C@@H]21
InChIInChI=1S/C25H33FN4O4/c1-24(2,3)22(31)33-14-29-12-10-27-21(29)19-16-9-11-30(23(32)34-25(4,5)6)20(16)17-13-15(26)7-8-18(17)28-19/h7-8,10,12-13,16,19-20,28H,9,11,14H2,1-6H3/t16-,19-,20-/m1/s1
InChIKeyCHHLIMXIKFLOGO-NSISKUIASA-N
XLogP5.03
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate with MolForge

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Related Compounds

(3aR,4R,9bR)-2-tert-butyl-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylic acid
CID 67155139
[2-[(3aR,4R,9bR)-1-[(1S,2R)-5,5-difluoro-2-[[4-(3-methylpyrazol-1-yl)benzoyl]amino]cyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 86653356
tert-butyl (3aS,9bS)-8-(4-methylpiperazine-1-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919356
tert-butyl (3aS,9bS)-8-(morpholine-4-carbonyl)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 58919429
tert-butyl (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 67150720
tert-butyl 2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67201133
tert-butyl 3-(4-fluorophenyl)-4-iodo-2-(1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 69206334
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
tert-butyl (4aS,5R,10bS)-9-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3,4,4a,5,6,10b-hexahydro-2H-benzo[h][1,6]naphthyridine-1-carboxylate
CID 101351215
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 4-amino-2-(2-bromo-4-fluorophenyl)piperidine-1-carboxylate
CID 165451030
tert-butyl 4-amino-2-(2-chloro-4-fluorophenyl)piperidine-1-carboxylate
CID 165457824

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate (CID 67155228) is tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](c3nccn3COC(=O)C(C)(C)C)Nc3ccc(F)cc3[C@@H]21.
What is the InChIKey of tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
The InChIKey is CHHLIMXIKFLOGO-NSISKUIASA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-24(2,3)22(31)33-14-29-12-10-27-21(29)19-16-9-11-30(23(32)34-25(4,5)6)20(16)17-13-15(26)7-8-18(17)28-19/h7-8,10,12-13,16,19-20,28H,9,11,14H2,1-6H3/t16-,19-,20-/m1/s1.
What are the key properties of tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate?
tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,9bR)-4-[1-(2,2-dimethylpropanoyloxymethyl)imidazol-2-yl]-8-fluoro-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate is sourced from PubChem (CID 67155228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).