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

C30H39FN2O4 — CID 159323276

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

(2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159323276) has the molecular formula C30H39FN2O4 and a molecular weight of 510.65 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159323276
• Molecular Formula: C30H39FN2O4
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.29
• IUPAC Name: (2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)[C@H](c1cccc(F)c1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C30H39FN2O4/c31-25-11-7-10-24(28(25)27-13-4-6-19-37-27)29(30(34)35)33-17-16-23(20-33)36-18-5-3-9-22-15-14-21-8-1-2-12-26(21)32-22/h7,10-11,14-15,23,27,29H,1-6,8-9,12-13,16-20H2,(H,34,35)/t23-,27+,29+/m1/s1
• InChIKey: METVUSJPFRBEHD-OVTKCHPXSA-N
• XLogP: 5.58
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159323276) is (2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for (2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)[C@H](c1cccc(F)c1[C@@H]1CCCCO1)N1CC[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is METVUSJPFRBEHD-OVTKCHPXSA-N. The full InChI is InChI=1S/C30H39FN2O4/c31-25-11-7-10-24(28(25)27-13-4-6-19-37-27)29(30(34)35)33-17-16-23(20-33)36-18-5-3-9-22-15-14-21-8-1-2-12-26(21)32-22/h7,10-11,14-15,23,27,29H,1-6,8-9,12-13,16-20H2,(H,34,35)/t23-,27+,29+/m1/s1.

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

(2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 510.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-fluoro-2-[(2S)-oxan-2-yl]phenyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159323276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).