tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

C71H103BrF2N4O8 — CID 163757680

IUPACtert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
SMILESC.CC(C)(C)OC(=O)C(Br)c1cc(F)ccc1C1CCC(C)(C)O1.CC(C)(C)OC(=O)C(c1cc(F)ccc1C1CCC(C)(C)O1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2
InChIInChI=1S/C35H49FN2O4.C18H24BrFO3.C17H26N2O.CH4/c1-34(2,3)42-33(39)32(29-22-25(36)14-16-28(29)31-17-19-35(4,5)41-31)38-20-18-27(23-38)40-21-9-8-11-26-15-13-24-10-6-7-12-30(24)37-26;1-17(2,3)23-16(21)15(19)13-10-11(20)6-7-12(13)14-8-9-18(4,5)22-14;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16;/h13-16,22,27,31-32H,6-12,17-21,23H2,1-5H3;6-7,10,14-15H,8-9H2,1-5H3;8-9,16,18H,1-7,10-13H2;1H4/t27-,31?,32?;;16-;/m1.1./s1
InChIKeyLVMIEAAWBZOGRF-PFRJBTFSSA-N
MW1258.52 g/mol
LogP15.76
Rot. Bonds19

About tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline

tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (PubChem CID 163757680) has the molecular formula C71H103BrF2N4O8 and a molecular weight of 1258.52 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
PubChem CID163757680
Molecular FormulaC71H103BrF2N4O8
Molecular Weight1258.52 g/mol
Exact Mass1256.69
IUPAC Nametert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
SMILESC.CC(C)(C)OC(=O)C(Br)c1cc(F)ccc1C1CCC(C)(C)O1.CC(C)(C)OC(=O)C(c1cc(F)ccc1C1CCC(C)(C)O1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2
InChIInChI=1S/C35H49FN2O4.C18H24BrFO3.C17H26N2O.CH4/c1-34(2,3)42-33(39)32(29-22-25(36)14-16-28(29)31-17-19-35(4,5)41-31)38-20-18-27(23-38)40-21-9-8-11-26-15-13-24-10-6-7-12-30(24)37-26;1-17(2,3)23-16(21)15(19)13-10-11(20)6-7-12(13)14-8-9-18(4,5)22-14;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16;/h13-16,22,27,31-32H,6-12,17-21,23H2,1-5H3;6-7,10,14-15H,8-9H2,1-5H3;8-9,16,18H,1-7,10-13H2;1H4/t27-,31?,32?;;16-;/m1.1./s1
InChIKeyLVMIEAAWBZOGRF-PFRJBTFSSA-N
XLogP15.76
TPSA130.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.52
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline with MolForge

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Related Compounds

tert-butyl 2-[3-[4-(7,7-dimethyl-6,8-dihydro-5H-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-(oxan-2-yl)phenyl]acetate
CID 146417489
methyl 2-bromo-2-[2-(oxolan-2-yl)phenyl]acetate;methyl 2-[2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline
CID 158374274
(2S)-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2R)-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;(2S)-2-[5-fluoro-2-[(6S)-5-oxaspiro[2.5]octan-6-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 160735075
methane;methyl 2-bromo-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;methyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propoxymethyl]pyrrolidin-1-yl]acetate;2-[3-[[(3R)-pyrrolidin-3-yl]methoxy]propyl]-5,6,7,8-tetrahydroquinoline
CID 158645601
2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3S)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid;sulfane
CID 158871852
2-[2-(4,4-difluorooxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157301759
(2R)-2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146433165
2-[2-(5,5-dimethyloxan-2-yl)-5-methylphenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158599951
tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate
CID 146417593
2-[2-(4,4-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146417499
2-[2-(4,4-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 175116538
(2S)-2-[5-fluoro-2-[(2S)-oxolan-2-yl]phenyl]-2-[(3R)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentoxy]pyrrolidin-1-yl]acetic acid
CID 146431870

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?
The IUPAC name of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline (CID 163757680) is tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is C.CC(C)(C)OC(=O)C(Br)c1cc(F)ccc1C1CCC(C)(C)O1.CC(C)(C)OC(=O)C(c1cc(F)ccc1C1CCC(C)(C)O1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.c1cc2c(nc1CCCCO[C@@H]1CCNC1)CCCC2.
What is the InChIKey of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?
The InChIKey is LVMIEAAWBZOGRF-PFRJBTFSSA-N. The full InChI is InChI=1S/C35H49FN2O4.C18H24BrFO3.C17H26N2O.CH4/c1-34(2,3)42-33(39)32(29-22-25(36)14-16-28(29)31-17-19-35(4,5)41-31)38-20-18-27(23-38)40-21-9-8-11-26-15-13-24-10-6-7-12-30(24)37-26;1-17(2,3)23-16(21)15(19)13-10-11(20)6-7-12(13)14-8-9-18(4,5)22-14;1-2-7-17-14(5-1)8-9-15(19-17)6-3-4-12-20-16-10-11-18-13-16;/h13-16,22,27,31-32H,6-12,17-21,23H2,1-5H3;6-7,10,14-15H,8-9H2,1-5H3;8-9,16,18H,1-7,10-13H2;1H4/t27-,31?,32?;;16-;/m1.1./s1.
What are the key properties of tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline?
tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline has a molecular weight of 1258.52 g/mol, XLogP of 15.76, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;methane;2-[4-[(3R)-pyrrolidin-3-yl]oxybutyl]-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 163757680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).