methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate

C25H31FN2O7 — CID 175964036

IUPACmethyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(F)c1C1(C#N)CC1)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C25H31FN2O7/c1-13-16(21(29)31-6)17(25(12-27)9-10-25)18(26)20-19(13)33-24(5,34-20)15-8-7-14(11-32-15)28-22(30)35-23(2,3)4/h14-15H,7-11H2,1-6H3,(H,28,30)/t14-,15+,24?/m1/s1
InChIKeyWORPPUSAVAIZEO-JTTBUGBHSA-N
MW490.53 g/mol
LogP4.04
Rot. Bonds4

About methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate

methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 175964036) has the molecular formula C25H31FN2O7 and a molecular weight of 490.53 g/mol. Its IUPAC name is methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
PubChem CID175964036
Molecular FormulaC25H31FN2O7
Molecular Weight490.53 g/mol
Exact Mass490.21
IUPAC Namemethyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1c(C)c2c(c(F)c1C1(C#N)CC1)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2
InChIInChI=1S/C25H31FN2O7/c1-13-16(21(29)31-6)17(25(12-27)9-10-25)18(26)20-19(13)33-24(5,34-20)15-8-7-14(11-32-15)28-22(30)35-23(2,3)4/h14-15H,7-11H2,1-6H3,(H,28,30)/t14-,15+,24?/m1/s1
InChIKeyWORPPUSAVAIZEO-JTTBUGBHSA-N
XLogP4.04
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate (CID 175964036) is methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate is COC(=O)c1c(C)c2c(c(F)c1C1(C#N)CC1)OC(C)([C@@H]1CC[C@@H](NC(=O)OC(C)(C)C)CO1)O2.
What is the InChIKey of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is WORPPUSAVAIZEO-JTTBUGBHSA-N. The full InChI is InChI=1S/C25H31FN2O7/c1-13-16(21(29)31-6)17(25(12-27)9-10-25)18(26)20-19(13)33-24(5,34-20)15-8-7-14(11-32-15)28-22(30)35-23(2,3)4/h14-15H,7-11H2,1-6H3,(H,28,30)/t14-,15+,24?/m1/s1.
What are the key properties of methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate has a molecular weight of 490.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-cyanocyclopropyl)-7-fluoro-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 175964036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).