cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate

C80H83F3N6O16 — CID 157072076

About cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate

cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate (PubChem CID 157072076) has the molecular formula C80H83F3N6O16 and a molecular weight of 1441.56 g/mol. Its IUPAC name is cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 157072076
• Molecular Formula: C80H83F3N6O16
• Molecular Weight: 1441.56 g/mol
• Exact Mass: 1440.58
• IUPAC Name: cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate
• SMILES: CCCOC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO.CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc2)C[C@@H]1C(=O)O.CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)N[C@H](C(=O)NO)C(C)C
• InChI: InChI=1S/C30H35N3O6.C25H22F3NO5.C25H26N2O5/c1-5-38-29(36)30(16-24(30)27(34)32-26(18(2)3)28(35)33-37)15-20-10-12-22(13-11-20)39-17-21-14-19(4)31-25-9-7-6-8-23(21)25;1-2-33-23(32)24(13-19(24)22(30)31)12-15-7-9-17(10-8-15)34-14-16-11-21(25(26,27)28)29-20-6-4-3-5-18(16)20;1-3-11-31-24(29)25(14-21(25)23(28)27-30)18-7-6-8-19(13-18)32-15-17-12-16(2)26-22-10-5-4-9-20(17)22/h6-14,18,24,26,37H,5,15-17H2,1-4H3,(H,32,34)(H,33,35);3-11,19H,2,12-14H2,1H3,(H,30,31);4-10,12-13,21,30H,3,11,14-15H2,1-2H3,(H,27,28)/t24-,26+,30+;19-,24+;21-,25-/m110/s1
• InChIKey: ACNXVYMCOCYCKW-KLDUZXOOSA-N
• XLogP: 12.75
• TPSA: 310.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1441.56
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate (CID 157072076) is cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate is CCCOC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO.CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc2)C[C@@H]1C(=O)O.CCOC(=O)[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1C(=O)N[C@H](C(=O)NO)C(C)C.

What is the InChIKey of cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?

The InChIKey is ACNXVYMCOCYCKW-KLDUZXOOSA-N. The full InChI is InChI=1S/C30H35N3O6.C25H22F3NO5.C25H26N2O5/c1-5-38-29(36)30(16-24(30)27(34)32-26(18(2)3)28(35)33-37)15-20-10-12-22(13-11-20)39-17-21-14-19(4)31-25-9-7-6-8-23(21)25;1-2-33-23(32)24(13-19(24)22(30)31)12-15-7-9-17(10-8-15)34-14-16-11-21(25(26,27)28)29-20-6-4-3-5-18(16)20;1-3-11-31-24(29)25(14-21(25)23(28)27-30)18-7-6-8-19(13-18)32-15-17-12-16(2)26-22-10-5-4-9-20(17)22/h6-14,18,24,26,37H,5,15-17H2,1-4H3,(H,32,34)(H,33,35);3-11,19H,2,12-14H2,1H3,(H,30,31);4-10,12-13,21,30H,3,11,14-15H2,1-2H3,(H,27,28)/t24-,26+,30+;19-,24+;21-,25-/m110/s1.

What are the key properties of cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate?

cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate has a molecular weight of 1441.56 g/mol, XLogP of 12.75, 27 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-ethoxycarbonyl-2-[[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]methyl]cyclopropane-1-carboxylic acid;cis-ethyl (1R,2S)-2-[[(2S)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-1-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]methyl]cyclopropane-1-carboxylate;trans-propyl (1R,2R)-2-(hydroxycarbamoyl)-1-[3-[(2-methylquinolin-4-yl)methoxy]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 157072076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).