8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H28F3NO4 — CID 155856222

IUPAC8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(CC4CCC4)CC3)C2)cc1
InChIInChI=1S/C19H27NO2.C2HF3O2/c1-2-7-17(8-3-1)22-18-13-19(21-15-18)9-11-20(12-10-19)14-16-5-4-6-16;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2;(H,6,7)
InChIKeyCNVDSSOILVWBOV-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.12
Rot. Bonds4

About 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155856222) has the molecular formula C21H28F3NO4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155856222
Molecular FormulaC21H28F3NO4
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(CC4CCC4)CC3)C2)cc1
InChIInChI=1S/C19H27NO2.C2HF3O2/c1-2-7-17(8-3-1)22-18-13-19(21-15-18)9-11-20(12-10-19)14-16-5-4-6-16;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2;(H,6,7)
InChIKeyCNVDSSOILVWBOV-UHFFFAOYSA-N
XLogP4.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S)-8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane
CID 97488488
8-(cyclopropylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171695866
(3S)-8-(cyclobutylmethyl)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 97395020
8-(cyclobutylmethyl)-3-pyridin-3-yloxy-1-oxa-8-azaspiro[4.5]decane
CID 131645469
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
2,2-dimethyl-1-[(3R)-3-phenoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]propan-1-one
CID 97488515
(3R,5S)-3-pyridin-3-yloxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828448
(3R)-8-[(4-fluorophenyl)methyl]-3-phenoxy-1-oxa-8-azaspiro[4.5]decane
CID 97488457
9-(cyclobutylmethyl)-3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decane
CID 134071300
8-(pyridin-3-ylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696954
(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
3-phenoxy-7-(2-phenylethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 134071068

Frequently Asked Questions

What is the IUPAC name of 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155856222) is 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(OC2COC3(CCN(CC4CCC4)CC3)C2)cc1.
What is the InChIKey of 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is CNVDSSOILVWBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2.C2HF3O2/c1-2-7-17(8-3-1)22-18-13-19(21-15-18)9-11-20(12-10-19)14-16-5-4-6-16;3-2(4,5)1(6)7/h1-3,7-8,16,18H,4-6,9-15H2;(H,6,7).
What are the key properties of 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 415.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclobutylmethyl)-3-phenoxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).