tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

C24H36FN3O4 — CID 67506208

IUPACtert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2)C2C1CCN2C(=O)C(N)C(C)(C)C
InChIInChI=1S/C24H36FN3O4/c1-23(2,3)20(26)21(29)27-12-11-17-19(27)18(13-28(17)22(30)32-24(4,5)6)31-14-15-7-9-16(25)10-8-15/h7-10,17-20H,11-14,26H2,1-6H3
InChIKeyXJYORNAFBWDEPT-UHFFFAOYSA-N
MW449.57 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 67506208) has the molecular formula C24H36FN3O4 and a molecular weight of 449.57 g/mol. Its IUPAC name is tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID67506208
Molecular FormulaC24H36FN3O4
Molecular Weight449.57 g/mol
Exact Mass449.27
IUPAC Nametert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2)C2C1CCN2C(=O)C(N)C(C)(C)C
InChIInChI=1S/C24H36FN3O4/c1-23(2,3)20(26)21(29)27-12-11-17-19(27)18(13-28(17)22(30)32-24(4,5)6)31-14-15-7-9-16(25)10-8-15/h7-10,17-20H,11-14,26H2,1-6H3
InChIKeyXJYORNAFBWDEPT-UHFFFAOYSA-N
XLogP3.30
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67607014
tert-butyl N-[2-[(3aR,6S,6aS)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 67892156
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-4-cyclopentyl-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 158276528
benzyl (3aR,6S,6aS)-6-(4-fluorophenoxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891498
benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891479
4-O-benzyl 1-O-tert-butyl (3aR,6aS)-6-[(6-fluoro-1H-indol-3-yl)sulfanyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 163919229
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70822540
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437
2-amino-1-[7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethylbutan-1-one
CID 142706635
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 22840073
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylmethoxypyrrolidine-2-carboxylic acid
CID 21290216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate (CID 67506208) is tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccc(F)cc2)C2C1CCN2C(=O)C(N)C(C)(C)C.
What is the InChIKey of tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is XJYORNAFBWDEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN3O4/c1-23(2,3)20(26)21(29)27-12-11-17-19(27)18(13-28(17)22(30)32-24(4,5)6)31-14-15-7-9-16(25)10-8-15/h7-10,17-20H,11-14,26H2,1-6H3.
What are the key properties of tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 449.57 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-amino-3,3-dimethylbutanoyl)-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 67506208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).