tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C21H26FN5O3 — CID 170648475

IUPACtert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@H]2C1
InChIInChI=1S/C21H26FN5O3/c1-21(2,3)30-20(29)26-11-14-6-9-25(12-15(14)13-26)19(28)17-10-16(22)4-5-18(17)27-23-7-8-24-27/h4-5,7-8,10,14-15H,6,9,11-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyJBWONXSXVWNJGG-CABCVRRESA-N
MW415.47 g/mol
LogP2.74
Rot. Bonds2

About tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 170648475) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID170648475
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Nametert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@H]2C1
InChIInChI=1S/C21H26FN5O3/c1-21(2,3)30-20(29)26-11-14-6-9-25(12-15(14)13-26)19(28)17-10-16(22)4-5-18(17)27-23-7-8-24-27/h4-5,7-8,10,14-15H,6,9,11-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyJBWONXSXVWNJGG-CABCVRRESA-N
XLogP2.74
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Related Compounds

[2-(4,6-dimethylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 52917537
[2-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 67116412
tert-butyl 7-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,4,4a,5,6,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 166301409
[(1R,6S)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone;hydrochloride
CID 67982219
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl (3aR,7aS)-5-[3-(methoxycarbonylamino)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 124882776
[4-fluoro-2-(triazol-2-yl)phenyl]-[2-[4-(2-hydroxypropan-2-yl)-6-methylpyrimidin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 174172588
tert-butyl 3-(4-fluoro-2-methylbenzoyl)pyrrolidine-1-carboxylate
CID 107091958
tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl 2-(6-fluoroquinazolin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 162718984
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 170648475) is tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CCN(C(=O)c3cc(F)ccc3-n3nccn3)C[C@H]2C1.
What is the InChIKey of tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is JBWONXSXVWNJGG-CABCVRRESA-N. The full InChI is InChI=1S/C21H26FN5O3/c1-21(2,3)30-20(29)26-11-14-6-9-25(12-15(14)13-26)19(28)17-10-16(22)4-5-18(17)27-23-7-8-24-27/h4-5,7-8,10,14-15H,6,9,11-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aS)-5-[5-fluoro-2-(triazol-2-yl)benzoyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 170648475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).