8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C21H27F4NO4 — CID 155837129

IUPAC8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CN1CC2(C1)OCCC2CCOCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FNO2.C2HF3O2/c20-18-4-2-1-3-16(18)11-21-13-19(14-21)17(8-10-23-19)7-9-22-12-15-5-6-15;3-2(4,5)1(6)7/h1-4,15,17H,5-14H2;(H,6,7)
InChIKeyWILRKMQIARCZOE-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.87
Rot. Bonds7

About 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 155837129) has the molecular formula C21H27F4NO4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID155837129
Molecular FormulaC21H27F4NO4
Molecular Weight433.44 g/mol
Exact Mass433.19
IUPAC Name8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CN1CC2(C1)OCCC2CCOCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26FNO2.C2HF3O2/c20-18-4-2-1-3-16(18)11-21-13-19(14-21)17(8-10-23-19)7-9-22-12-15-5-6-15;3-2(4,5)1(6)7/h1-4,15,17H,5-14H2;(H,6,7)
InChIKeyWILRKMQIARCZOE-UHFFFAOYSA-N
XLogP3.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 155837129) is 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Fc1ccccc1CN1CC2(C1)OCCC2CCOCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is WILRKMQIARCZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO2.C2HF3O2/c20-18-4-2-1-3-16(18)11-21-13-19(14-21)17(8-10-23-19)7-9-22-12-15-5-6-15;3-2(4,5)1(6)7/h1-4,15,17H,5-14H2;(H,6,7).
What are the key properties of 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 433.44 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(cyclopropylmethoxy)ethyl]-2-[(2-fluorophenyl)methyl]-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).