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

C30H39FN2O5 — CID 153031419

About 2-[3-fluoro-2-[(3-methyloxetan-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 153031419) has the molecular formula C30H39FN2O5 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-[3-fluoro-2-[(3-methyloxetan-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 153031419
• Molecular Formula: C30H39FN2O5
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 2-[3-fluoro-2-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: CC1(OCc2c(F)cccc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)COC1
• InChI: InChI=1S/C30H39FN2O5/c1-30(19-36-20-30)38-18-25-24(9-6-10-26(25)31)28(29(34)35)33-15-14-23(17-33)37-16-5-4-8-22-13-12-21-7-2-3-11-27(21)32-22/h6,9-10,12-13,23,28H,2-5,7-8,11,14-20H2,1H3,(H,34,35)/t23-,28?/m1/s1
• InChIKey: VDWQBZGWBLQITE-YFIOFSHDSA-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-[(3-methyloxetan-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 153031419) is 2-[3-fluoro-2-[(3-methyloxetan-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-[(3-methyloxetan-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-[(3-methyloxetan-3-yl)oxymethyl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is CC1(OCc2c(F)cccc2C(C(=O)O)N2CC[C@@H](OCCCCc3ccc4c(n3)CCCC4)C2)COC1.

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

The InChIKey is VDWQBZGWBLQITE-YFIOFSHDSA-N. The full InChI is InChI=1S/C30H39FN2O5/c1-30(19-36-20-30)38-18-25-24(9-6-10-26(25)31)28(29(34)35)33-15-14-23(17-33)37-16-5-4-8-22-13-12-21-7-2-3-11-27(21)32-22/h6,9-10,12-13,23,28H,2-5,7-8,11,14-20H2,1H3,(H,34,35)/t23-,28?/m1/s1.

What are the key properties of 2-[3-fluoro-2-[(3-methyloxetan-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-[(3-methyloxetan-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-[(3-methyloxetan-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 153031419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).