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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C64H82F6N4O8 — CID 160548182

IUPACtert-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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(c1cc(F)ccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cc(F)ccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C34H45F3N2O4.C30H37F3N2O4/c1-33(2,3)43-32(40)31(28-20-24(35)12-14-27(28)30-15-17-34(36,37)22-42-30)39-18-16-26(21-39)41-19-7-6-9-25-13-11-23-8-4-5-10-29(23)38-25;31-21-9-11-24(27-12-14-30(32,33)19-39-27)25(17-21)28(29(36)37)35-15-13-23(18-35)38-16-4-3-6-22-10-8-20-5-1-2-7-26(20)34-22/h11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3;8-11,17,23,27-28H,1-7,12-16,18-19H2,(H,36,37)/t26-,30?,31?;23-,27?,28?/m11/s1
InChIKeyQXRZICNSZYAZSS-STUGCZMSSA-N
MW1149.37 g/mol
LogP12.91
Rot. Bonds20

About 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 160548182) has the molecular formula C64H82F6N4O8 and a molecular weight of 1149.37 g/mol. Its IUPAC name is 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Nametert-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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID160548182
Molecular FormulaC64H82F6N4O8
Molecular Weight1149.37 g/mol
Exact Mass1148.60
IUPAC Nametert-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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)C(c1cc(F)ccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cc(F)ccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChIInChI=1S/C34H45F3N2O4.C30H37F3N2O4/c1-33(2,3)43-32(40)31(28-20-24(35)12-14-27(28)30-15-17-34(36,37)22-42-30)39-18-16-26(21-39)41-19-7-6-9-25-13-11-23-8-4-5-10-29(23)38-25;31-21-9-11-24(27-12-14-30(32,33)19-39-27)25(17-21)28(29(36)37)35-15-13-23(18-35)38-16-4-3-6-22-10-8-20-5-1-2-7-26(20)34-22/h11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3;8-11,17,23,27-28H,1-7,12-16,18-19H2,(H,36,37)/t26-,30?,31?;23-,27?,28?/m11/s1
InChIKeyQXRZICNSZYAZSS-STUGCZMSSA-N
XLogP12.91
TPSA132.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.37
LogP ≤ 512.91
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-[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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]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-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 146866623
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-[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-[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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 160548182) is 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)(C)OC(=O)C(c1cc(F)ccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cc(F)ccc1C1CCC(F)(F)CO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.
What is the InChIKey of 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
The InChIKey is QXRZICNSZYAZSS-STUGCZMSSA-N. The full InChI is InChI=1S/C34H45F3N2O4.C30H37F3N2O4/c1-33(2,3)43-32(40)31(28-20-24(35)12-14-27(28)30-15-17-34(36,37)22-42-30)39-18-16-26(21-39)41-19-7-6-9-25-13-11-23-8-4-5-10-29(23)38-25;31-21-9-11-24(27-12-14-30(32,33)19-39-27)25(17-21)28(29(36)37)35-15-13-23(18-35)38-16-4-3-6-22-10-8-20-5-1-2-7-26(20)34-22/h11-14,20,26,30-31H,4-10,15-19,21-22H2,1-3H3;8-11,17,23,27-28H,1-7,12-16,18-19H2,(H,36,37)/t26-,30?,31?;23-,27?,28?/m11/s1.
What are the key properties of 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?
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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 1149.37 g/mol, XLogP of 12.91, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 160548182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).