2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid

C18H21F3N2O7 — CID 167765410

IUPAC2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(C(=O)N2CC(C(=O)O)C3(CCOCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O5.C2HF3O2/c1-22-12-6-11(7-17-8-12)14(19)18-9-13(15(20)21)16(10-18)2-4-23-5-3-16;3-2(4,5)1(6)7/h6-8,13H,2-5,9-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyXZWLORWKGQGCRF-UHFFFAOYSA-N
MW434.37 g/mol
LogP1.68
Rot. Bonds3

About 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid

2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167765410) has the molecular formula C18H21F3N2O7 and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167765410
Molecular FormulaC18H21F3N2O7
Molecular Weight434.37 g/mol
Exact Mass434.13
IUPAC Name2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1cncc(C(=O)N2CC(C(=O)O)C3(CCOCC3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N2O5.C2HF3O2/c1-22-12-6-11(7-17-8-12)14(19)18-9-13(15(20)21)16(10-18)2-4-23-5-3-16;3-2(4,5)1(6)7/h6-8,13H,2-5,9-10H2,1H3,(H,20,21);(H,6,7)
InChIKeyXZWLORWKGQGCRF-UHFFFAOYSA-N
XLogP1.68
TPSA126.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(3-fluoro-4-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138809547
[2-(3-methoxybenzoyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]-pyrrolidin-1-ylmethanone
CID 131654519
2-[3-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138806078
(3-methoxyphenyl)-[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]methanone
CID 91912523
2-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599536
2-[2-(2-methoxyphenoxy)-2-methylpropanoyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138807867
2-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139598536
(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237
2-(4-methoxybenzoyl)-N-(thiophen-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 134077654
[4-[(dimethylamino)methyl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-(6-methoxy-3-pyridinyl)methanone
CID 91927468
2-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 155872032
2-(6-chloro-2-methylquinoline-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 138810347

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167765410) is 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid is COc1cncc(C(=O)N2CC(C(=O)O)C3(CCOCC3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XZWLORWKGQGCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5.C2HF3O2/c1-22-12-6-11(7-17-8-12)14(19)18-9-13(15(20)21)16(10-18)2-4-23-5-3-16;3-2(4,5)1(6)7/h6-8,13H,2-5,9-10H2,1H3,(H,20,21);(H,6,7).
What are the key properties of 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 434.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxypyridine-3-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167765410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).