(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C48H59ClF6N6O15S — CID 159755071

About (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 159755071) has the molecular formula C48H59ClF6N6O15S and a molecular weight of 1141.53 g/mol. Its IUPAC name is (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159755071
• Molecular Formula: C48H59ClF6N6O15S
• Molecular Weight: 1141.53 g/mol
• Exact Mass: 1140.34
• IUPAC Name: (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C2)c2cccc(Cl)c2n1
• InChI: InChI=1S/C37H49ClF3N5O10S.C11H10F3NO5/c1-9-20-18-36(20,31(49)45-57(51,52)56-35(8)14-15-35)44-29(47)24-16-21(54-25-17-26(53-10-2)42-27-22(25)12-11-13-23(27)38)19-46(24)30(48)28(33(3,4)5)43-32(50)55-34(6,7)37(39,40)41;1-10(2,11(12,13)14)20-9(16)19-8-5-3-7(4-6-8)15(17)18/h11-13,17,20-21,24,28H,9-10,14-16,18-19H2,1-8H3,(H,43,50)(H,44,47)(H,45,49);3-6H,1-2H3/t20-,21-,24+,28-,36-;/m1./s1
• InChIKey: NEDPSXUFKDOGBB-IQHQQBIMSA-N
• XLogP: 8.78
• TPSA: 270.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.53
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 159755071) is (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F.CCOc1cc(O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)OC4(C)CC4)C[C@H]3CC)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C(C)(C)C)C2)c2cccc(Cl)c2n1.

What is the InChIKey of (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NEDPSXUFKDOGBB-IQHQQBIMSA-N. The full InChI is InChI=1S/C37H49ClF3N5O10S.C11H10F3NO5/c1-9-20-18-36(20,31(49)45-57(51,52)56-35(8)14-15-35)44-29(47)24-16-21(54-25-17-26(53-10-2)42-27-22(25)12-11-13-23(27)38)19-46(24)30(48)28(33(3,4)5)43-32(50)55-34(6,7)37(39,40)41;1-10(2,11(12,13)14)20-9(16)19-8-5-3-7(4-6-8)15(17)18/h11-13,17,20-21,24,28H,9-10,14-16,18-19H2,1-8H3,(H,43,50)(H,44,47)(H,45,49);3-6H,1-2H3/t20-,21-,24+,28-,36-;/m1./s1.

What are the key properties of (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1141.53 g/mol, XLogP of 8.78, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)oxysulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159755071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).