benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C24H24FN3O4 — CID 58446098

IUPACbenzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)O[C@@H]1CN[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H24FN3O4/c1-14(29)32-21-11-27-22-19(18-10-26-20-9-16(25)7-8-17(18)20)12-28(23(21)22)24(30)31-13-15-5-3-2-4-6-15/h2-10,19,21-23,26-27H,11-13H2,1H3/t19-,21+,22+,23+/m0/s1
InChIKeyYDQNFAZCKZMHTJ-MLDBQTBOSA-N
MW437.47 g/mol
LogP3.32
Rot. Bonds4

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

benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 58446098) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID58446098
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Namebenzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)O[C@@H]1CN[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C24H24FN3O4/c1-14(29)32-21-11-27-22-19(18-10-26-20-9-16(25)7-8-17(18)20)12-28(23(21)22)24(30)31-13-15-5-3-2-4-6-15/h2-10,19,21-23,26-27H,11-13H2,1H3/t19-,21+,22+,23+/m0/s1
InChIKeyYDQNFAZCKZMHTJ-MLDBQTBOSA-N
XLogP3.32
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 58446098) is benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is CC(=O)O[C@@H]1CN[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12.
What is the InChIKey of benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is YDQNFAZCKZMHTJ-MLDBQTBOSA-N. The full InChI is InChI=1S/C24H24FN3O4/c1-14(29)32-21-11-27-22-19(18-10-26-20-9-16(25)7-8-17(18)20)12-28(23(21)22)24(30)31-13-15-5-3-2-4-6-15/h2-10,19,21-23,26-27H,11-13H2,1H3/t19-,21+,22+,23+/m0/s1.
What are the key properties of benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 437.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aS,6R,6aR)-3-acetyloxy-6-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58446098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).