(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

C25H33FN4O4 — CID 67155139

IUPAC(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
SMILESCC(C)(C)C(=O)OCn1ccnc1[C@@H]1Nc2ccc(F)cc2[C@H]2[C@@H]1CC(C(C)(C)C)N2C(=O)O
InChIInChI=1S/C25H33FN4O4/c1-24(2,3)18-12-16-19(21-27-9-10-29(21)13-34-22(31)25(4,5)6)28-17-8-7-14(26)11-15(17)20(16)30(18)23(32)33/h7-11,16,18-20,28H,12-13H2,1-6H3,(H,32,33)/t16-,18?,19-,20+/m1/s1
InChIKeySXVPEVHVCLDFKF-VOBGVNJCSA-N
MW472.56 g/mol
LogP5.19
Rot. Bonds3

About (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

(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 (PubChem CID 67155139) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67155139
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC Name(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
SMILESCC(C)(C)C(=O)OCn1ccnc1[C@@H]1Nc2ccc(F)cc2[C@H]2[C@@H]1CC(C(C)(C)C)N2C(=O)O
InChIInChI=1S/C25H33FN4O4/c1-24(2,3)18-12-16-19(21-27-9-10-29(21)13-34-22(31)25(4,5)6)28-17-8-7-14(26)11-15(17)20(16)30(18)23(32)33/h7-11,16,18-20,28H,12-13H2,1-6H3,(H,32,33)/t16-,18?,19-,20+/m1/s1
InChIKeySXVPEVHVCLDFKF-VOBGVNJCSA-N
XLogP5.19
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)OCn1ccnc1[C@@H]1Nc2ccc(F)cc2[C@H]2[C@@H]1CC(C(C)(C)C)N2C(=O)O.
What is the InChIKey of (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?
The InChIKey is SXVPEVHVCLDFKF-VOBGVNJCSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-24(2,3)18-12-16-19(21-27-9-10-29(21)13-34-22(31)25(4,5)6)28-17-8-7-14(26)11-15(17)20(16)30(18)23(32)33/h7-11,16,18-20,28H,12-13H2,1-6H3,(H,32,33)/t16-,18?,19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.56 g/mol, XLogP of 5.19, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67155139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).