tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid

C68H94F2N4O8 — CID 157306813

IUPACtert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid
SMILESCC1(C)CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)O)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1.CC1(C)CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)OC(C)(C)C)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1
InChIInChI=1S/C36H51FN2O4.C32H43FN2O4/c1-35(2,3)43-34(40)33(30-22-26(37)13-15-29(30)32-11-7-9-21-42-32)39-19-17-28(24-39)41-20-8-6-10-27-14-12-25-16-18-36(4,5)23-31(25)38-27;1-32(2)15-13-22-9-11-24(34-28(22)20-32)7-3-5-17-38-25-14-16-35(21-25)30(31(36)37)27-19-23(33)10-12-26(27)29-8-4-6-18-39-29/h12-15,22,28,32-33H,6-11,16-21,23-24H2,1-5H3;9-12,19,25,29-30H,3-8,13-18,20-21H2,1-2H3,(H,36,37)/t28-,32+,33?;25-,29+,30?/m11/s1
InChIKeyBCOQLXARDZXYPT-IRUBZOKZSA-N
MW1133.52 g/mol
LogP13.69
Rot. Bonds20

About tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid

tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid (PubChem CID 157306813) has the molecular formula C68H94F2N4O8 and a molecular weight of 1133.52 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid
PubChem CID157306813
Molecular FormulaC68H94F2N4O8
Molecular Weight1133.52 g/mol
Exact Mass1132.70
IUPAC Nametert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid
SMILESCC1(C)CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)O)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1.CC1(C)CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)OC(C)(C)C)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1
InChIInChI=1S/C36H51FN2O4.C32H43FN2O4/c1-35(2,3)43-34(40)33(30-22-26(37)13-15-29(30)32-11-7-9-21-42-32)39-19-17-28(24-39)41-20-8-6-10-27-14-12-25-16-18-36(4,5)23-31(25)38-27;1-32(2)15-13-22-9-11-24(34-28(22)20-32)7-3-5-17-38-25-14-16-35(21-25)30(31(36)37)27-19-23(33)10-12-26(27)29-8-4-6-18-39-29/h12-15,22,28,32-33H,6-11,16-21,23-24H2,1-5H3;9-12,19,25,29-30H,3-8,13-18,20-21H2,1-2H3,(H,36,37)/t28-,32+,33?;25-,29+,30?/m11/s1
InChIKeyBCOQLXARDZXYPT-IRUBZOKZSA-N
XLogP13.69
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.52
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid with MolForge

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Related Compounds

2-[2-(5,5-Dimethyloxolan-2-yl)-5-fluorophenyl]-2-[3-[4-[7-[2-[2-[2-(5,5-dimethyloxolan-2-yl)-5-fluorophenyl]-2-[3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl]acetyl]oxy-2-methylpropyl]-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl]butoxy]pyrrolidin-1-yl]acetic acid
CID 146427939
2-[3-fluoro-2-(propan-2-yloxymethyl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146826779
2-[4-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 147523456
2-[2-(1,4-dioxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 148160054
2-[2-(5,5-dimethyloxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 148285841
2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 153031419
(2R)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid;(2S)-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 157209726
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
2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157357789
tert-butyl 2-bromo-2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-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 157834890
2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 157937960
2-[3-fluoro-2-[[(3R)-oxolan-3-yl]oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 158305688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
The IUPAC name of tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid (CID 157306813) is tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid.
What is the SMILES notation for tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
The canonical SMILES for tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid is CC1(C)CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)O)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1.CC1(C)CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)OC(C)(C)C)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1.
What is the InChIKey of tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
The InChIKey is BCOQLXARDZXYPT-IRUBZOKZSA-N. The full InChI is InChI=1S/C36H51FN2O4.C32H43FN2O4/c1-35(2,3)43-34(40)33(30-22-26(37)13-15-29(30)32-11-7-9-21-42-32)39-19-17-28(24-39)41-20-8-6-10-27-14-12-25-16-18-36(4,5)23-31(25)38-27;1-32(2)15-13-22-9-11-24(34-28(22)20-32)7-3-5-17-38-25-14-16-35(21-25)30(31(36)37)27-19-23(33)10-12-26(27)29-8-4-6-18-39-29/h12-15,22,28,32-33H,6-11,16-21,23-24H2,1-5H3;9-12,19,25,29-30H,3-8,13-18,20-21H2,1-2H3,(H,36,37)/t28-,32+,33?;25-,29+,30?/m11/s1.
What are the key properties of tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid?
tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid has a molecular weight of 1133.52 g/mol, XLogP of 13.69, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetate;2-[(3R)-3-[4-(7,7-dimethyl-6,8-dihydro-5H-quinolin-2-yl)butoxy]pyrrolidin-1-yl]-2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]acetic acid is sourced from PubChem (CID 157306813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).