[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate

C28H34FNO3 — CID 134520928

About [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate

[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate (PubChem CID 134520928) has the molecular formula C28H34FNO3 and a molecular weight of 451.58 g/mol. Its IUPAC name is [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 134520928
• Molecular Formula: C28H34FNO3
• Molecular Weight: 451.58 g/mol
• Exact Mass: 451.25
• IUPAC Name: [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)Oc1ccc2c(c1)CCC=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
• InChI: InChI=1S/C28H34FNO3/c1-28(2,3)27(31)33-23-12-13-26-21(18-23)6-4-7-25(26)20-8-10-22(11-9-20)32-24-14-17-30(19-24)16-5-15-29/h7-13,18,24H,4-6,14-17,19H2,1-3H3/t24-/m0/s1
• InChIKey: WECLHYUMWCPALC-DEOSSOPVSA-N
• XLogP: 5.83
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate (CID 134520928) is [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)CCC=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.

What is the InChIKey of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is WECLHYUMWCPALC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H34FNO3/c1-28(2,3)27(31)33-23-12-13-26-21(18-23)6-4-7-25(26)20-8-10-22(11-9-20)32-24-14-17-30(19-24)16-5-15-29/h7-13,18,24H,4-6,14-17,19H2,1-3H3/t24-/m0/s1.

What are the key properties of [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate?

[5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 451.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-7,8-dihydronaphthalen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 134520928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).