methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

C25H37FN2O5 — CID 170010519

About methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate

methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 170010519) has the molecular formula C25H37FN2O5 and a molecular weight of 464.58 g/mol. Its IUPAC name is methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
• PubChem CID: 170010519
• Molecular Formula: C25H37FN2O5
• Molecular Weight: 464.58 g/mol
• Exact Mass: 464.27
• IUPAC Name: methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate
• SMILES: COC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(F)(C3)C1)C2
• InChI: InChI=1S/C25H37FN2O5/c1-23(2,3)33-22(31)27-19(24-9-14-7-15(10-24)12-25(26,11-14)13-24)20(29)28-17-6-5-16(8-17)18(28)21(30)32-4/h14-19H,5-13H2,1-4H3,(H,27,31)/t14?,15?,16-,17+,18-,19+,24?,25?/m0/s1
• InChIKey: UYYNDYGDYSIECV-BERCVTBESA-N
• XLogP: 3.74
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.58
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The IUPAC name of methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate (CID 170010519) is methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate.

What is the SMILES notation for methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The canonical SMILES for methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C12CC3CC(CC(F)(C3)C1)C2.

What is the InChIKey of methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

The InChIKey is UYYNDYGDYSIECV-BERCVTBESA-N. The full InChI is InChI=1S/C25H37FN2O5/c1-23(2,3)33-22(31)27-19(24-9-14-7-15(10-24)12-25(26,11-14)13-24)20(29)28-17-6-5-16(8-17)18(28)21(30)32-4/h14-19H,5-13H2,1-4H3,(H,27,31)/t14?,15?,16-,17+,18-,19+,24?,25?/m0/s1.

What are the key properties of methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate?

methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,4S)-2-[(2S)-2-(3-fluoro-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 170010519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).