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

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

2-[5-fluoro-2-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 146866623) has the molecular formula C31H41FN2O5 and a molecular weight of 540.68 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxan-2-yl)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-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
PubChem CID	146866623
Molecular Formula	C31H41FN2O5
Molecular Weight	540.68 g/mol
Exact Mass	540.30
IUPAC Name	2-[5-fluoro-2-(oxan-2-yl)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)ccc3C3CCCCO3)C2)nc2c1CCCC2
InChI	InChI=1S/C31H41FN2O5/c1-37-29-19-22(33-27-10-3-2-9-25(27)29)8-4-6-16-38-23-14-15-34(20-23)30(31(35)36)26-18-21(32)12-13-24(26)28-11-5-7-17-39-28/h12-13,18-19,23,28,30H,2-11,14-17,20H2,1H3,(H,35,36)/t23-,28?,30?/m1/s1
InChIKey	SMEKOFLGMYXHBA-RCHSUYEPSA-N
XLogP	5.59
TPSA	81.12 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[5-fluoro-2-(oxan-2-yl)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-(oxan-2-yl)phenyl]-2-[(3R)-3-[4-(4-methoxy-5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 146866623) is 2-[5-fluoro-2-(oxan-2-yl)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-(oxan-2-yl)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-(oxan-2-yl)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)ccc3C3CCCCO3)C2)nc2c1CCCC2.

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

The InChIKey is SMEKOFLGMYXHBA-RCHSUYEPSA-N. The full InChI is InChI=1S/C31H41FN2O5/c1-37-29-19-22(33-27-10-3-2-9-25(27)29)8-4-6-16-38-23-14-15-34(20-23)30(31(35)36)26-18-21(32)12-13-24(26)28-11-5-7-17-39-28/h12-13,18-19,23,28,30H,2-11,14-17,20H2,1H3,(H,35,36)/t23-,28?,30?/m1/s1.

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

2-[5-fluoro-2-(oxan-2-yl)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 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-fluoro-2-(oxan-2-yl)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 146866623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).