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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate

C59H76F2N4O8 — CID 158078030

About 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate

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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate (PubChem CID 158078030) has the molecular formula C59H76F2N4O8 and a molecular weight of 1007.27 g/mol. Its IUPAC name is 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

Molecular Properties

• Compound Name: 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• PubChem CID: 158078030
• Molecular Formula: C59H76F2N4O8
• Molecular Weight: 1007.27 g/mol
• Exact Mass: 1006.56
• IUPAC Name: 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate
• SMILES: COC(=O)C(c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C30H39FN2O4.C29H37FN2O4/c1-35-30(34)29(26-19-22(31)12-14-25(26)28-10-6-18-37-28)33-16-15-24(20-33)36-17-5-4-8-23-13-11-21-7-2-3-9-27(21)32-23;30-21-11-13-24(27-9-5-17-36-27)25(18-21)28(29(33)34)32-15-14-23(19-32)35-16-4-3-7-22-12-10-20-6-1-2-8-26(20)31-22/h11-14,19,24,28-29H,2-10,15-18,20H2,1H3;10-13,18,23,27-28H,1-9,14-17,19H2,(H,33,34)/t24-,28?,29?;23-,27?,28?/m11/s1
• InChIKey: FMPLVGAREDFZAH-QZLSTYKVSA-N
• XLogP: 10.47
• TPSA: 132.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.27
LogP ≤ 5	10.47
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 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The IUPAC name of 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate (CID 158078030) is 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate.

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

The canonical SMILES for 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate is COC(=O)C(c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.O=C(O)C(c1cc(F)ccc1C1CCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate?

The InChIKey is FMPLVGAREDFZAH-QZLSTYKVSA-N. The full InChI is InChI=1S/C30H39FN2O4.C29H37FN2O4/c1-35-30(34)29(26-19-22(31)12-14-25(26)28-10-6-18-37-28)33-16-15-24(20-33)36-17-5-4-8-23-13-11-21-7-2-3-9-27(21)32-23;30-21-11-13-24(27-9-5-17-36-27)25(18-21)28(29(33)34)32-15-14-23(19-32)35-16-4-3-7-22-12-10-20-6-1-2-8-26(20)31-22/h11-14,19,24,28-29H,2-10,15-18,20H2,1H3;10-13,18,23,27-28H,1-9,14-17,19H2,(H,33,34)/t24-,28?,29?;23-,27?,28?/m11/s1.

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

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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate has a molecular weight of 1007.27 g/mol, XLogP of 10.47, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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;methyl 2-[5-fluoro-2-(oxolan-2-yl)phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetate is sourced from PubChem (CID 158078030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).