[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate

C30H33FN2O4 — CID 172524544

About [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate

[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate (PubChem CID 172524544) has the molecular formula C30H33FN2O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate.

Molecular Properties

• Compound Name: [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
• PubChem CID: 172524544
• Molecular Formula: C30H33FN2O4
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.24
• IUPAC Name: [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate
• SMILES: N[C@H](CF)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CCC4(CC3)COC4)c2)c1
• InChI: InChI=1S/C30H33FN2O4/c31-16-28(32)24-6-3-5-23(14-24)26-12-22(17-37-29-7-2-1-4-25(29)18-35-21-34)13-27(15-26)33-10-8-30(9-11-33)19-36-20-30/h1-7,12-15,21,28H,8-11,16-20,32H2/t28-/m1/s1
• InChIKey: YBYQWGSRRNXZOB-MUUNZHRXSA-N
• XLogP: 5.19
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate?

The IUPAC name of [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate (CID 172524544) is [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate.

What is the SMILES notation for [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate?

The canonical SMILES for [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate is N[C@H](CF)c1cccc(-c2cc(COc3ccccc3COC=O)cc(N3CCC4(CC3)COC4)c2)c1.

What is the InChIKey of [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate?

The InChIKey is YBYQWGSRRNXZOB-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33FN2O4/c31-16-28(32)24-6-3-5-23(14-24)26-12-22(17-37-29-7-2-1-4-25(29)18-35-21-34)13-27(15-26)33-10-8-30(9-11-33)19-36-20-30/h1-7,12-15,21,28H,8-11,16-20,32H2/t28-/m1/s1.

What are the key properties of [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate?

[2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate has a molecular weight of 504.60 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[3-[(1S)-1-amino-2-fluoroethyl]phenyl]-5-(2-oxa-7-azaspiro[3.5]nonan-7-yl)phenyl]methoxy]phenyl]methyl formate is sourced from PubChem (CID 172524544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).