(3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C15H24F3NO5 — CID 155848041

IUPAC(3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESC1C[C@@]2(CN1)C[C@@H](OCC1CCOCC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23NO3.C2HF3O2/c1-5-15-6-2-11(1)8-16-12-7-13(17-9-12)3-4-14-10-13;3-2(4,5)1(6)7/h11-12,14H,1-10H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyXXYWBLWTZQNYFQ-KZCZEQIWSA-N
MW355.35 g/mol
LogP1.58
Rot. Bonds3

About (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155848041) has the molecular formula C15H24F3NO5 and a molecular weight of 355.35 g/mol. Its IUPAC name is (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155848041
Molecular FormulaC15H24F3NO5
Molecular Weight355.35 g/mol
Exact Mass355.16
IUPAC Name(3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESC1C[C@@]2(CN1)C[C@@H](OCC1CCOCC1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H23NO3.C2HF3O2/c1-5-15-6-2-11(1)8-16-12-7-13(17-9-12)3-4-14-10-13;3-2(4,5)1(6)7/h11-12,14H,1-10H2;(H,6,7)/t12-,13+;/m1./s1
InChIKeyXXYWBLWTZQNYFQ-KZCZEQIWSA-N
XLogP1.58
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97487542
(3R,5R)-3-(cyclopropylmethoxy)-1-oxa-7-azaspiro[4.4]nonane
CID 97486843
(3R,5R)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane
CID 97489671
(3S,5R)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decane;hydrochloride
CID 155846490
[3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone
CID 131650344
(3R)-8-ethylsulfonyl-3-(oxan-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane
CID 97474992
2-[(5-methylthiophen-2-yl)methyl]-8-(oxan-4-ylmethoxy)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155835158
[(3S,5S)-3-(cyclopropylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]-(6-methyl-3-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 155831653
5-oxa-2-azaspiro[3.4]octan-7-yl 2,2,2-trifluoroacetate
CID 156635663
(7S)-5-oxa-2-azaspiro[3.4]octan-7-ol;2,2,2-trifluoroacetic acid
CID 146273108
N,N-dimethyl-2-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)acetamide
CID 102930339
N-tert-butyl-2-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)acetamide
CID 102930376

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155848041) is (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is C1C[C@@]2(CN1)C[C@@H](OCC1CCOCC1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is XXYWBLWTZQNYFQ-KZCZEQIWSA-N. The full InChI is InChI=1S/C13H23NO3.C2HF3O2/c1-5-15-6-2-11(1)8-16-12-7-13(17-9-12)3-4-14-10-13;3-2(4,5)1(6)7/h11-12,14H,1-10H2;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 355.35 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(oxan-4-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).