(1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H30F4N4O6 — CID 166170400

About (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166170400) has the molecular formula C24H30F4N4O6 and a molecular weight of 546.52 g/mol. Its IUPAC name is (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 166170400
• Molecular Formula: C24H30F4N4O6
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.21
• IUPAC Name: (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(F)c1cc(C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)C3(C)C)no1
• InChI: InChI=1S/C24H30F4N4O6/c1-22(2)12-9-32(21(36)14-8-16(38-31-14)23(3,4)25)18(17(12)22)20(35)30-13(7-11-5-6-29-19(11)34)15(33)10-37-24(26,27)28/h8,11-13,17-18H,5-7,9-10H2,1-4H3,(H,29,34)(H,30,35)/t11-,12-,13-,17-,18-/m0/s1
• InChIKey: KLYQSAPVWPYAGH-DHMYTKHGSA-N
• XLogP: 2.09
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166170400) is (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(F)c1cc(C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)COC(F)(F)F)C3(C)C)no1.

What is the InChIKey of (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KLYQSAPVWPYAGH-DHMYTKHGSA-N. The full InChI is InChI=1S/C24H30F4N4O6/c1-22(2)12-9-32(21(36)14-8-16(38-31-14)23(3,4)25)18(17(12)22)20(35)30-13(7-11-5-6-29-19(11)34)15(33)10-37-24(26,27)28/h8,11-13,17-18H,5-7,9-10H2,1-4H3,(H,29,34)(H,30,35)/t11-,12-,13-,17-,18-/m0/s1.

What are the key properties of (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 546.52 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[5-(2-fluoropropan-2-yl)-1,2-oxazole-3-carbonyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166170400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).