methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate

C22H32F2N2O5 — CID 166466456

IUPACmethyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-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(C)(C)C)[C@@H]1C=C[C@H]2C1(F)F
InChIInChI=1S/C22H32F2N2O5/c1-20(2,3)16(25-19(29)31-21(4,5)6)17(27)26-10-11-12-8-9-13(22(12,23)24)14(11)15(26)18(28)30-7/h8-9,11-16H,10H2,1-7H3,(H,25,29)/t11-,12+,13-,14-,15+,16-/m1/s1
InChIKeyKSJRFNUCKDRSQA-GTDBDLECSA-N
MW442.50 g/mol
LogP2.99
Rot. Bonds3

About methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate

methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (PubChem CID 166466456) has the molecular formula C22H32F2N2O5 and a molecular weight of 442.50 g/mol. Its IUPAC name is methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate
PubChem CID166466456
Molecular FormulaC22H32F2N2O5
Molecular Weight442.50 g/mol
Exact Mass442.23
IUPAC Namemethyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-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(C)(C)C)[C@@H]1C=C[C@H]2C1(F)F
InChIInChI=1S/C22H32F2N2O5/c1-20(2,3)16(25-19(29)31-21(4,5)6)17(27)26-10-11-12-8-9-13(22(12,23)24)14(11)15(26)18(28)30-7/h8-9,11-16H,10H2,1-7H3,(H,25,29)/t11-,12+,13-,14-,15+,16-/m1/s1
InChIKeyKSJRFNUCKDRSQA-GTDBDLECSA-N
XLogP2.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-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,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The IUPAC name of methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate (CID 166466456) is methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-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(C)(C)C)[C@@H]1C=C[C@H]2C1(F)F.
What is the InChIKey of methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
The InChIKey is KSJRFNUCKDRSQA-GTDBDLECSA-N. The full InChI is InChI=1S/C22H32F2N2O5/c1-20(2,3)16(25-19(29)31-21(4,5)6)17(27)26-10-11-12-8-9-13(22(12,23)24)14(11)15(26)18(28)30-7/h8-9,11-16H,10H2,1-7H3,(H,25,29)/t11-,12+,13-,14-,15+,16-/m1/s1.
What are the key properties of methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate?
methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,6S,7S)-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-10,10-difluoro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxylate is sourced from PubChem (CID 166466456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).