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

C66H90F2N4O8 — CID 157145270

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

tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 157145270) has the molecular formula C66H90F2N4O8 and a molecular weight of 1105.46 g/mol. Its IUPAC name is tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 157145270
• Molecular Formula: C66H90F2N4O8
• Molecular Weight: 1105.46 g/mol
• Exact Mass: 1104.67
• IUPAC Name: tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC1CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)O)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1.CC1CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)OC(C)(C)C)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1
• InChI: InChI=1S/C35H49FN2O4.C31H41FN2O4/c1-24-11-12-25-13-15-27(37-31(25)21-24)9-5-7-19-40-28-17-18-38(23-28)33(34(39)42-35(2,3)4)30-22-26(36)14-16-29(30)32-10-6-8-20-41-32;1-21-8-9-22-10-12-24(33-28(22)18-21)6-2-4-16-37-25-14-15-34(20-25)30(31(35)36)27-19-23(32)11-13-26(27)29-7-3-5-17-38-29/h13-16,22,24,28,32-33H,5-12,17-21,23H2,1-4H3;10-13,19,21,25,29-30H,2-9,14-18,20H2,1H3,(H,35,36)/t24?,28-,32+,33?;21?,25-,29+,30?/m11/s1
• InChIKey: AKQAICNGRPAMOD-JHNKMOBASA-N
• XLogP: 12.91
• TPSA: 132.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.46
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 157145270) is tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1CCc2ccc(CCCCO[C@@H]3CCN(C(C(=O)O)c4cc(F)ccc4[C@@H]4CCCCO4)C3)nc2C1.CC1CCc2ccc(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-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is AKQAICNGRPAMOD-JHNKMOBASA-N. The full InChI is InChI=1S/C35H49FN2O4.C31H41FN2O4/c1-24-11-12-25-13-15-27(37-31(25)21-24)9-5-7-19-40-28-17-18-38(23-28)33(34(39)42-35(2,3)4)30-22-26(36)14-16-29(30)32-10-6-8-20-41-32;1-21-8-9-22-10-12-24(33-28(22)18-21)6-2-4-16-37-25-14-15-34(20-25)30(31(35)36)27-19-23(32)11-13-26(27)29-7-3-5-17-38-29/h13-16,22,24,28,32-33H,5-12,17-21,23H2,1-4H3;10-13,19,21,25,29-30H,2-9,14-18,20H2,1H3,(H,35,36)/t24?,28-,32+,33?;21?,25-,29+,30?/m11/s1.

What are the key properties of tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

tert-butyl 2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 1105.46 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-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate;2-[5-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(7-methyl-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 157145270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).