tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline

C68H93ClF2N10O16S2 — CID 159311258

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline (PubChem CID 159311258) has the molecular formula C68H93ClF2N10O16S2 and a molecular weight of 1444.13 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline
• PubChem CID: 159311258
• Molecular Formula: C68H93ClF2N10O16S2
• Molecular Weight: 1444.13 g/mol
• Exact Mass: 1442.59
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline
• SMILES: C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Fc1cccc2c(Cl)ccnc12
• InChI: InChI=1S/C34H46FN5O8S.C25H42N4O8S.C9H5ClFN/c1-9-16-34(8,30(43)39-49(45,46)21-13-14-21)38-28(41)24-18-20(47-25-15-17-36-26-22(25)11-10-12-23(26)35)19-40(24)29(42)27(32(2,3)4)37-31(44)48-33(5,6)7;1-9-12-25(8,21(33)28-38(35,36)16-10-11-16)27-19(31)17-13-15(30)14-29(17)20(32)18(23(2,3)4)26-22(34)37-24(5,6)7;10-7-4-5-12-9-6(7)2-1-3-8(9)11/h9-12,15,17,20-21,24,27H,1,13-14,16,18-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43);9,15-18,30H,1,10-14H2,2-8H3,(H,26,34)(H,27,31)(H,28,33);1-5H/t20-,24+,27-,34-;15-,17+,18-,25-;/m11./s1
• InChIKey: LCOOZPBVKNQJDR-YPVHFMSDSA-N
• XLogP: 7.70
• TPSA: 357.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1444.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline (CID 159311258) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline is C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=CC[C@@](C)(NC(=O)[C@@H]1C[C@@H](Oc2ccnc3c(F)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Fc1cccc2c(Cl)ccnc12.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline?

The InChIKey is LCOOZPBVKNQJDR-YPVHFMSDSA-N. The full InChI is InChI=1S/C34H46FN5O8S.C25H42N4O8S.C9H5ClFN/c1-9-16-34(8,30(43)39-49(45,46)21-13-14-21)38-28(41)24-18-20(47-25-15-17-36-26-22(25)11-10-12-23(26)35)19-40(24)29(42)27(32(2,3)4)37-31(44)48-33(5,6)7;1-9-12-25(8,21(33)28-38(35,36)16-10-11-16)27-19(31)17-13-15(30)14-29(17)20(32)18(23(2,3)4)26-22(34)37-24(5,6)7;10-7-4-5-12-9-6(7)2-1-3-8(9)11/h9-12,15,17,20-21,24,27H,1,13-14,16,18-19H2,2-8H3,(H,37,44)(H,38,41)(H,39,43);9,15-18,30H,1,10-14H2,2-8H3,(H,26,34)(H,27,31)(H,28,33);1-5H/t20-,24+,27-,34-;15-,17+,18-,25-;/m11./s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline has a molecular weight of 1444.13 g/mol, XLogP of 7.70, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-(8-fluoroquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(2R)-1-(cyclopropylsulfonylamino)-2-methyl-1-oxopent-4-en-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;4-chloro-8-fluoroquinoline is sourced from PubChem (CID 159311258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).