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Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate

C24H30F2N4O5 — CID 118614044

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H30F2N4O5/c1-5-33-22(31)21-27-18-10-30(11-19(18)28-21)14-9-17(29-23(32)35-24(2,3)4)20(34-12-14)15-8-13(25)6-7-16(15)26/h6-8,14,17,20H,5,9-12H2,1-4H3,(H,27,28)(H,29,32)/t14-,17+,20-/m1/s1
InChIKeyDJZMZQVIKNCQCB-CFLQYTFWSA-N
MW492.52 g/mol
LogP3.60
Rot. Bonds5

About Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate

Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate (PubChem CID 118614044) has the molecular formula C24H30F2N4O5 and a molecular weight of 492.52 g/mol. Its IUPAC name is ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate.

Molecular Properties

Compound NameEthyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate
PubChem CID118614044
Molecular FormulaC24H30F2N4O5
Molecular Weight492.52 g/mol
Exact Mass492.22
IUPAC Nameethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2
InChIInChI=1S/C24H30F2N4O5/c1-5-33-22(31)21-27-18-10-30(11-19(18)28-21)14-9-17(29-23(32)35-24(2,3)4)20(34-12-14)15-8-13(25)6-7-16(15)26/h6-8,14,17,20H,5,9-12H2,1-4H3,(H,27,28)(H,29,32)/t14-,17+,20-/m1/s1
InChIKeyDJZMZQVIKNCQCB-CFLQYTFWSA-N
XLogP3.60
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?
The IUPAC name of Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate (CID 118614044) is ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate.
What is the SMILES notation for Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?
The canonical SMILES for Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate is CCOC(=O)c1nc2c([nH]1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](NC(=O)OC(C)(C)C)C1)C2.
What is the InChIKey of Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?
The InChIKey is DJZMZQVIKNCQCB-CFLQYTFWSA-N. The full InChI is InChI=1S/C24H30F2N4O5/c1-5-33-22(31)21-27-18-10-30(11-19(18)28-21)14-9-17(29-23(32)35-24(2,3)4)20(34-12-14)15-8-13(25)6-7-16(15)26/h6-8,14,17,20H,5,9-12H2,1-4H3,(H,27,28)(H,29,32)/t14-,17+,20-/m1/s1.
What are the key properties of Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate?
Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate has a molecular weight of 492.52 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 5-[(3R,5S,6R)-6-(2,5-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazole-2-carboxylate is sourced from PubChem (CID 118614044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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