methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate

C21H30F2N2O6 — CID 166466486

IUPACmethyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(F)F)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H30F2N2O6/c1-10(30-19(22)23)15(24-20(28)31-21(2,3)4)17(26)25-9-13-11-6-7-12(8-11)14(13)16(25)18(27)29-5/h6-7,10-16,19H,8-9H2,1-5H3,(H,24,28)/t10-,11-,12+,13-,14+,15+,16+/m1/s1
InChIKeyZYFQYKHVYDLGBY-LDJVBQEQSA-N
MW444.48 g/mol
LogP2.33
Rot. Bonds6

About methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate

methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (PubChem CID 166466486) has the molecular formula C21H30F2N2O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
PubChem CID166466486
Molecular FormulaC21H30F2N2O6
Molecular Weight444.48 g/mol
Exact Mass444.21
IUPAC Namemethyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(F)F)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H30F2N2O6/c1-10(30-19(22)23)15(24-20(28)31-21(2,3)4)17(26)25-9-13-11-6-7-12(8-11)14(13)16(25)18(27)29-5/h6-7,10-16,19H,8-9H2,1-5H3,(H,24,28)/t10-,11-,12+,13-,14+,15+,16+/m1/s1
InChIKeyZYFQYKHVYDLGBY-LDJVBQEQSA-N
XLogP2.33
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The IUPAC name of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (CID 166466486) is methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(F)F)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The InChIKey is ZYFQYKHVYDLGBY-LDJVBQEQSA-N. The full InChI is InChI=1S/C21H30F2N2O6/c1-10(30-19(22)23)15(24-20(28)31-21(2,3)4)17(26)25-9-13-11-6-7-12(8-11)14(13)16(25)18(27)29-5/h6-7,10-16,19H,8-9H2,1-5H3,(H,24,28)/t10-,11-,12+,13-,14+,15+,16+/m1/s1.
What are the key properties of methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate has a molecular weight of 444.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,6R,7S)-4-[(2S,3R)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate is sourced from PubChem (CID 166466486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).