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

C28H35FN2O3 — CID 159075055

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

2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (PubChem CID 159075055) has the molecular formula C28H35FN2O3 and a molecular weight of 466.60 g/mol. Its IUPAC name is 2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• PubChem CID: 159075055
• Molecular Formula: C28H35FN2O3
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.26
• IUPAC Name: 2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
• SMILES: O=C(O)C(c1ccccc1C1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1
• InChI: InChI=1S/C28H35FN2O3/c29-24-17-31(27(28(32)33)23-10-3-2-9-22(23)19-12-13-19)18-26(24)34-16-6-5-8-21-15-14-20-7-1-4-11-25(20)30-21/h2-3,9-10,14-15,19,24,26-27H,1,4-8,11-13,16-18H2,(H,32,33)/t24-,26+,27?/m1/s1
• InChIKey: ACKTUMDMXRFAQC-MFHGLKJTSA-N
• XLogP: 5.03
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid (CID 159075055) is 2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid.

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

The canonical SMILES for 2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is O=C(O)C(c1ccccc1C1CC1)N1C[C@@H](F)[C@@H](OCCCCc2ccc3c(n2)CCCC3)C1.

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

The InChIKey is ACKTUMDMXRFAQC-MFHGLKJTSA-N. The full InChI is InChI=1S/C28H35FN2O3/c29-24-17-31(27(28(32)33)23-10-3-2-9-22(23)19-12-13-19)18-26(24)34-16-6-5-8-21-15-14-20-7-1-4-11-25(20)30-21/h2-3,9-10,14-15,19,24,26-27H,1,4-8,11-13,16-18H2,(H,32,33)/t24-,26+,27?/m1/s1.

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

2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid has a molecular weight of 466.60 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropylphenyl)-2-[(3R,4S)-3-fluoro-4-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 159075055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).