tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C19H24FN3O2 — CID 143960918

IUPACtert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2NCC(c3c[nH]c4cc(F)ccc34)[C@H]21
InChIInChI=1S/C19H24FN3O2/c1-19(2,3)25-18(24)23-7-6-15-17(23)14(10-21-15)13-9-22-16-8-11(20)4-5-12(13)16/h4-5,8-9,14-15,17,21-22H,6-7,10H2,1-3H3/t14?,15-,17-/m1/s1
InChIKeyOXBADYMDOWFHFS-HOSQGPGDSA-N
MW345.42 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 143960918) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID143960918
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Nametert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]2NCC(c3c[nH]c4cc(F)ccc34)[C@H]21
InChIInChI=1S/C19H24FN3O2/c1-19(2,3)25-18(24)23-7-6-15-17(23)14(10-21-15)13-9-22-16-8-11(20)4-5-12(13)16/h4-5,8-9,14-15,17,21-22H,6-7,10H2,1-3H3/t14?,15-,17-/m1/s1
InChIKeyOXBADYMDOWFHFS-HOSQGPGDSA-N
XLogP3.37
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Related Compounds

bromomethane;tert-butyl N-[1-cyclohexyl-2-[(6S)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate;ethane
CID 143960851
tert-butyl (3R,4R)-4-(6-fluoro-1H-indol-3-yl)-3-hydroxypiperidine-1-carboxylate
CID 10544697
tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58446149
1-O-benzyl 4-O-tert-butyl (3aR,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 143960712
2-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 23655675
tert-butyl N-[1-[(3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-1-oxobutan-2-yl]carbamate
CID 143960701
(2S,3S)-3-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 100981666
tert-butyl 4-(5-fluoro-1H-indol-3-yl)piperidine-1-carboxylate
CID 22714417
tert-butyl 2-[2-amino-1-(6-fluoro-1H-indol-3-yl)ethyl]pyrrolidine-1-carboxylate;ethane
CID 143960854
ethane;1-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone
CID 145286856
tert-butyl N-[1-cyclohexyl-2-[6-(6-fluoro-1H-indol-3-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2-oxoethyl]carbamate
CID 67412114
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 143960918) is tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2NCC(c3c[nH]c4cc(F)ccc34)[C@H]21.
What is the InChIKey of tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is OXBADYMDOWFHFS-HOSQGPGDSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-19(2,3)25-18(24)23-7-6-15-17(23)14(10-21-15)13-9-22-16-8-11(20)4-5-12(13)16/h4-5,8-9,14-15,17,21-22H,6-7,10H2,1-3H3/t14?,15-,17-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 143960918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).