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

C30H39FN2O5 — CID 158305688

About 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

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 (PubChem CID 158305688) has the molecular formula C30H39FN2O5 and a molecular weight of 526.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158305688
• Molecular Formula: C30H39FN2O5
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 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
• SMILES: O=C(O)C(c1cccc(F)c1CO[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C30H39FN2O5/c31-27-9-5-8-25(26(27)20-38-24-14-17-36-19-24)29(30(34)35)33-15-13-23(18-33)37-16-4-3-7-22-12-11-21-6-1-2-10-28(21)32-22/h5,8-9,11-12,23-24,29H,1-4,6-7,10,13-20H2,(H,34,35)/t23-,24-,29?/m1/s1
• InChIKey: GNAZOBZJQDAGKI-MAUFCEJDSA-N
• XLogP: 4.64
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)C(c1cccc(F)c1CO[C@@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

What is the InChIKey of 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?

The InChIKey is GNAZOBZJQDAGKI-MAUFCEJDSA-N. The full InChI is InChI=1S/C30H39FN2O5/c31-27-9-5-8-25(26(27)20-38-24-14-17-36-19-24)29(30(34)35)33-15-13-23(18-33)37-16-4-3-7-22-12-11-21-6-1-2-10-28(21)32-22/h5,8-9,11-12,23-24,29H,1-4,6-7,10,13-20H2,(H,34,35)/t23-,24-,29?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 526.65 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158305688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).