2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

C31H41FN2O5 — CID 161415466

About 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid

2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 161415466) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 161415466
• Molecular Formula: C31H41FN2O5
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.30
• IUPAC Name: 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3OCC3(C)CC3)C2)nc2c1CCCC2
• InChI: InChI=1S/C31H41FN2O5/c1-31(13-14-31)20-39-27-11-10-21(32)17-25(27)29(30(35)36)34-15-12-23(19-34)38-16-6-5-7-22-18-28(37-2)24-8-3-4-9-26(24)33-22/h10-11,17-18,23,29H,3-9,12-16,19-20H2,1-2H3,(H,35,36)/t23-,29?/m1/s1
• InChIKey: VWAJFMLJBBLUMZ-WIZGVZBGSA-N
• XLogP: 5.53
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.53
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-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 161415466) is 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The canonical SMILES for 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is COc1cc(CCCCO[C@@H]2CCN(C(C(=O)O)c3cc(F)ccc3OCC3(C)CC3)C2)nc2c1CCCC2.

What is the InChIKey of 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The InChIKey is VWAJFMLJBBLUMZ-WIZGVZBGSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-31(13-14-31)20-39-27-11-10-21(32)17-25(27)29(30(35)36)34-15-12-23(19-34)38-16-6-5-7-22-18-28(37-2)24-8-3-4-9-26(24)33-22/h10-11,17-18,23,29H,3-9,12-16,19-20H2,1-2H3,(H,35,36)/t23-,29?/m1/s1.

What are the key properties of 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 540.68 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-[(1-methylcyclopropyl)methoxy]phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 161415466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).