methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

C19H30F2N2O5 — CID 170010555

About methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 170010555) has the molecular formula C19H30F2N2O5 and a molecular weight of 404.45 g/mol. Its IUPAC name is methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
• PubChem CID: 170010555
• Molecular Formula: C19H30F2N2O5
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.21
• IUPAC Name: methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H]2C[C@@H](CC2(F)F)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C19H30F2N2O5/c1-17(2,3)13(22-16(26)28-18(4,5)6)14(24)23-10-8-11(19(20,21)9-10)12(23)15(25)27-7/h10-13H,8-9H2,1-7H3,(H,22,26)/t10-,11-,12-,13+/m0/s1
• InChIKey: VJSNAKAEWRHIBH-ZDEQEGDKSA-N
• XLogP: 2.72
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The IUPAC name of methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 170010555) is methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate.

What is the SMILES notation for methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The canonical SMILES for methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@@H]2C[C@@H](CC2(F)F)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The InChIKey is VJSNAKAEWRHIBH-ZDEQEGDKSA-N. The full InChI is InChI=1S/C19H30F2N2O5/c1-17(2,3)13(22-16(26)28-18(4,5)6)14(24)23-10-8-11(19(20,21)9-10)12(23)15(25)27-7/h10-13H,8-9H2,1-7H3,(H,22,26)/t10-,11-,12-,13+/m0/s1.

What are the key properties of methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate?

methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 404.45 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3S,4S)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5,5-difluoro-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 170010555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).