1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C22H29F3N2O4 — CID 155830394

IUPAC1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(C2)OCCC3CCN2CCCC2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-16-4-6-17(7-5-16)13-21-14-20(15-21)18(9-12-24-20)8-11-22-10-2-3-19(22)23;3-2(4,5)1(6)7/h4-7,18H,2-3,8-15H2,1H3;(H,6,7)
InChIKeySHXNCAFDWJGHKY-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.23
Rot. Bonds5

About 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155830394) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID155830394
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC3(C2)OCCC3CCN2CCCC2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-16-4-6-17(7-5-16)13-21-14-20(15-21)18(9-12-24-20)8-11-22-10-2-3-19(22)23;3-2(4,5)1(6)7/h4-7,18H,2-3,8-15H2,1H3;(H,6,7)
InChIKeySHXNCAFDWJGHKY-UHFFFAOYSA-N
XLogP3.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 155830394) is 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC3(C2)OCCC3CCN2CCCC2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SHXNCAFDWJGHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c1-16-4-6-17(7-5-16)13-21-14-20(15-21)18(9-12-24-20)8-11-22-10-2-3-19(22)23;3-2(4,5)1(6)7/h4-7,18H,2-3,8-15H2,1H3;(H,6,7).
What are the key properties of 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-methylphenyl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).