(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate

C52H60ClF9N4O16S — CID 161163921

About (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate

(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (PubChem CID 161163921) has the molecular formula C52H60ClF9N4O16S and a molecular weight of 1235.57 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) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• PubChem CID: 161163921
• Molecular Formula: C52H60ClF9N4O16S
• Molecular Weight: 1235.57 g/mol
• Exact Mass: 1234.33
• IUPAC Name: (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• SMILES: CC(C)(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F.CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(CC(F)(F)F)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C3CCOCC3)C2)c2cccc(Cl)c2n1
• InChI: InChI=1S/C41H50ClF6N3O11S.C11H10F3NO5/c1-5-24-19-39(24,36(55)50-63(56,57)62-38(12-13-38)22-40(43,44)45)20-30(52)29-16-25(60-31-18-32(59-6-2)49-34-26(31)8-7-9-28(34)42)21-51(29)35(54)27(23-10-14-58-15-11-23)17-33(53)61-37(3,4)41(46,47)48;1-10(2,11(12,13)14)20-9(16)19-8-5-3-7(4-6-8)15(17)18/h7-9,18,23-25,27,29H,5-6,10-17,19-22H2,1-4H3,(H,50,55);3-6H,1-2H3/t24-,25-,27+,29+,39-;/m1./s1
• InChIKey: UQGWBPXYOPURHP-DFVNCKRNSA-N
• XLogP: 10.64
• TPSA: 255.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.57
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The IUPAC name of (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (CID 161163921) is (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

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) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The canonical SMILES for (4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is CC(C)(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(F)(F)F.CCOc1cc(O[C@@H]2C[C@@H](C(=O)C[C@]3(C(=O)NS(=O)(=O)OC4(CC(F)(F)F)CC4)C[C@H]3CC)N(C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)C3CCOCC3)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) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The InChIKey is UQGWBPXYOPURHP-DFVNCKRNSA-N. The full InChI is InChI=1S/C41H50ClF6N3O11S.C11H10F3NO5/c1-5-24-19-39(24,36(55)50-63(56,57)62-38(12-13-38)22-40(43,44)45)20-30(52)29-16-25(60-31-18-32(59-6-2)49-34-26(31)8-7-9-28(34)42)21-51(29)35(54)27(23-10-14-58-15-11-23)17-33(53)61-37(3,4)41(46,47)48;1-10(2,11(12,13)14)20-9(16)19-8-5-3-7(4-6-8)15(17)18/h7-9,18,23-25,27,29H,5-6,10-17,19-22H2,1-4H3,(H,50,55);3-6H,1-2H3/t24-,25-,27+,29+,39-;/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) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

(4-nitrophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate;(1,1,1-trifluoro-2-methylpropan-2-yl) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate has a molecular weight of 1235.57 g/mol, XLogP of 10.64, 21 rotatable bonds, 1 hydrogen bond donors, and 17 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) (3S)-4-[(2S,4R)-4-(8-chloro-2-ethoxyquinolin-4-yl)oxy-2-[2-[(1R,2R)-2-ethyl-1-[[1-(2,2,2-trifluoroethyl)cyclopropyl]oxysulfonylcarbamoyl]cyclopropyl]acetyl]pyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 161163921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).