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

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

2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 161444049) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name	2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID	161444049
Molecular Formula	C29H40FN3O3
Molecular Weight	497.66 g/mol
Exact Mass	497.31
IUPAC Name	2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
SMILES	CC(C)(F)CCc1ncccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
InChI	InChI=1S/C29H40FN3O3/c1-29(2,30)16-14-26-24(10-7-17-31-26)27(28(34)35)33-18-15-23(20-33)36-19-6-5-9-22-13-12-21-8-3-4-11-25(21)32-22/h7,10,12-13,17,23,27H,3-6,8-9,11,14-16,18-20H2,1-2H3,(H,34,35)/t23-,27?/m1/s1
InChIKey	VZQSSZFDCDWXOD-BRIWLPCBSA-N
XLogP	5.28
TPSA	75.55 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid?

The IUPAC name of 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 161444049) is 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC(C)(F)CCc1ncccc1C(C(=O)O)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is VZQSSZFDCDWXOD-BRIWLPCBSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-29(2,30)16-14-26-24(10-7-17-31-26)27(28(34)35)33-18-15-23(20-33)36-19-6-5-9-22-13-12-21-8-3-4-11-25(21)32-22/h7,10,12-13,17,23,27H,3-6,8-9,11,14-16,18-20H2,1-2H3,(H,34,35)/t23-,27?/m1/s1.

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

2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 497.66 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 161444049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).