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

C25H31FN2O7 — CID 177299624

IUPACmethyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
SMILES[C-]#[N+]C1(c2c(F)c3c(c(C)c2C(=O)OC)OC(C)([C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CO2)O3)CC1
InChIInChI=1S/C25H31FN2O7/c1-13-16(21(29)31-7)17(25(27-6)10-11-25)18(26)20-19(13)33-24(5,34-20)15-9-8-14(12-32-15)28-22(30)35-23(2,3)4/h14-15H,8-12H2,1-5,7H3,(H,28,30)/t14-,15+,24?/m1/s1
InChIKeyDCAGGBFMXBVRSW-JTTBUGBHSA-N
MW490.53 g/mol
LogP4.39
Rot. Bonds4

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

methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate (PubChem CID 177299624) has the molecular formula C25H31FN2O7 and a molecular weight of 490.53 g/mol. Its IUPAC name is methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
PubChem CID177299624
Molecular FormulaC25H31FN2O7
Molecular Weight490.53 g/mol
Exact Mass490.21
IUPAC Namemethyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate
SMILES[C-]#[N+]C1(c2c(F)c3c(c(C)c2C(=O)OC)OC(C)([C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CO2)O3)CC1
InChIInChI=1S/C25H31FN2O7/c1-13-16(21(29)31-7)17(25(27-6)10-11-25)18(26)20-19(13)33-24(5,34-20)15-9-8-14(12-32-15)28-22(30)35-23(2,3)4/h14-15H,8-12H2,1-5,7H3,(H,28,30)/t14-,15+,24?/m1/s1
InChIKeyDCAGGBFMXBVRSW-JTTBUGBHSA-N
XLogP4.39
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze methyl 7-fluoro-6-(1-isocyanocyclopropyl)-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 7-fluoro-6-(1-isocyanocyclopropyl)-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 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate (CID 177299624) is methyl 7-fluoro-6-(1-isocyanocyclopropyl)-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 7-fluoro-6-(1-isocyanocyclopropyl)-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 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate is [C-]#[N+]C1(c2c(F)c3c(c(C)c2C(=O)OC)OC(C)([C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)CO2)O3)CC1.
What is the InChIKey of methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
The InChIKey is DCAGGBFMXBVRSW-JTTBUGBHSA-N. The full InChI is InChI=1S/C25H31FN2O7/c1-13-16(21(29)31-7)17(25(27-6)10-11-25)18(26)20-19(13)33-24(5,34-20)15-9-8-14(12-32-15)28-22(30)35-23(2,3)4/h14-15H,8-12H2,1-5,7H3,(H,28,30)/t14-,15+,24?/m1/s1.
What are the key properties of methyl 7-fluoro-6-(1-isocyanocyclopropyl)-2,4-dimethyl-2-[(2S,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]-1,3-benzodioxole-5-carboxylate?
methyl 7-fluoro-6-(1-isocyanocyclopropyl)-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 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-6-(1-isocyanocyclopropyl)-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 177299624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).