ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate

C24H36BrN5O6 — CID 176980230

About ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate

ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate (PubChem CID 176980230) has the molecular formula C24H36BrN5O6 and a molecular weight of 570.49 g/mol. Its IUPAC name is ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate
• PubChem CID: 176980230
• Molecular Formula: C24H36BrN5O6
• Molecular Weight: 570.49 g/mol
• Exact Mass: 569.18
• IUPAC Name: ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate
• SMILES: CCOC(=O)C[C@H]1NN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2coc(Br)n2)N2CCCC2)C2CC1C2
• InChI: InChI=1S/C24H36BrN5O6/c1-5-34-18(31)12-16-14-10-15(11-14)30(28-16)21(32)19(27-23(33)36-24(2,3)4)20(29-8-6-7-9-29)17-13-35-22(25)26-17/h13-16,19-20,28H,5-12H2,1-4H3,(H,27,33)/t14?,15?,16-,19+,20-/m1/s1
• InChIKey: WQHBKSBLJXOHHX-ZPSIDIGGSA-N
• XLogP: 2.91
• TPSA: 126.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.49
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate?

The IUPAC name of ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate (CID 176980230) is ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate.

What is the SMILES notation for ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate?

The canonical SMILES for ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate is CCOC(=O)C[C@H]1NN(C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c2coc(Br)n2)N2CCCC2)C2CC1C2.

What is the InChIKey of ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate?

The InChIKey is WQHBKSBLJXOHHX-ZPSIDIGGSA-N. The full InChI is InChI=1S/C24H36BrN5O6/c1-5-34-18(31)12-16-14-10-15(11-14)30(28-16)21(32)19(27-23(33)36-24(2,3)4)20(29-8-6-7-9-29)17-13-35-22(25)26-17/h13-16,19-20,28H,5-12H2,1-4H3,(H,27,33)/t14?,15?,16-,19+,20-/m1/s1.

What are the key properties of ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate?

ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate has a molecular weight of 570.49 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4R)-2-[(2S,3S)-3-(2-bromo-1,3-oxazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyrrolidin-1-ylpropanoyl]-2,3-diazabicyclo[3.1.1]heptan-4-yl]acetate is sourced from PubChem (CID 176980230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).