2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

C17H18F3NO4 — CID 139598867

IUPAC2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Cc2cc(F)c(F)c(F)c2)CC12CCOCC2
InChIInChI=1S/C17H18F3NO4/c18-12-5-10(6-13(19)15(12)20)7-14(22)21-8-11(16(23)24)17(9-21)1-3-25-4-2-17/h5-6,11H,1-4,7-9H2,(H,23,24)
InChIKeyALLCNUQRXBQUTE-UHFFFAOYSA-N
MW357.33 g/mol
LogP1.99
Rot. Bonds3

About 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid

2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 139598867) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID139598867
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)Cc2cc(F)c(F)c(F)c2)CC12CCOCC2
InChIInChI=1S/C17H18F3NO4/c18-12-5-10(6-13(19)15(12)20)7-14(22)21-8-11(16(23)24)17(9-21)1-3-25-4-2-17/h5-6,11H,1-4,7-9H2,(H,23,24)
InChIKeyALLCNUQRXBQUTE-UHFFFAOYSA-N
XLogP1.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[2-(4-methylphenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91924734
N-(cyclopropylmethyl)-2-[2-(4-fluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 134077997
1-(3-morpholin-4-ylazetidin-1-yl)-2-(3,4,5-trifluorophenyl)ethanone
CID 91795797
2-(3-fluoro-4-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138809547
2-[2-(4-methylphenyl)acetyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 134077627
N-(3-fluorophenyl)-2-(2-thiophen-3-ylacetyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 131654795
2-[(4-fluoro-3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598964
6-[2-(4-bromo-3-fluorophenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514702
2-(3-fluorophenyl)-1-[4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
CID 91924644
2-methyl-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 121199824
2-[2-(4-methylphenyl)acetyl]-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155838857
2-(3-phenylpropanoyl)-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 118739581

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid (CID 139598867) is 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is O=C(O)C1CN(C(=O)Cc2cc(F)c(F)c(F)c2)CC12CCOCC2.
What is the InChIKey of 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is ALLCNUQRXBQUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c18-12-5-10(6-13(19)15(12)20)7-14(22)21-8-11(16(23)24)17(9-21)1-3-25-4-2-17/h5-6,11H,1-4,7-9H2,(H,23,24).
What are the key properties of 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid?
2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 357.33 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,5-trifluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 139598867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).