(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H26F3NO4S — CID 155841768

IUPAC(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1cccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO2S.C2HF3O2/c1-2-9-19-13-15-5-3-7-17(15)14-18(8-10-20-17)12-16-6-4-11-21-16;3-2(4,5)1(6)7/h2,4,6,11,15H,1,3,5,7-10,12-14H2;(H,6,7)/t15-,17+;/m0./s1
InChIKeySGWXVYLJBJACPQ-KPVRICSOSA-N
MW421.48 g/mol
LogP3.96
Rot. Bonds6

About (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155841768) has the molecular formula C19H26F3NO4S and a molecular weight of 421.48 g/mol. Its IUPAC name is (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155841768
Molecular FormulaC19H26F3NO4S
Molecular Weight421.48 g/mol
Exact Mass421.15
IUPAC Name(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@@H]1CCC[C@@]12CN(Cc1cccs1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25NO2S.C2HF3O2/c1-2-9-19-13-15-5-3-7-17(15)14-18(8-10-20-17)12-16-6-4-11-21-16;3-2(4,5)1(6)7/h2,4,6,11,15H,1,3,5,7-10,12-14H2;(H,6,7)/t15-,17+;/m0./s1
InChIKeySGWXVYLJBJACPQ-KPVRICSOSA-N
XLogP3.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-9-[(5-methylfuran-2-yl)methyl]-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375141
(4S,5S)-4-(pyridin-3-yloxymethyl)-9-(thiophen-3-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842003
(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831407
(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155843349
4a-(ethoxymethyl)-6-(thiophen-2-ylmethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 155845411
8-(1,3,4-thiadiazol-2-yl)-4-(thiophen-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155855181
(4S,5S)-4-(pyridin-2-yloxymethyl)-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155832919
(4S,5S)-9-ethylsulfonyl-4-(prop-2-enoxymethyl)-6-oxa-9-azaspiro[4.5]decane
CID 97375150
(5R,9R)-9-(methoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851278
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
pyridin-3-yl-[(4S,5S)-4-(pyridin-3-yloxymethyl)-6-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155861245
5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828636

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155841768) is (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is C=CCOC[C@@H]1CCC[C@@]12CN(Cc1cccs1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is SGWXVYLJBJACPQ-KPVRICSOSA-N. The full InChI is InChI=1S/C17H25NO2S.C2HF3O2/c1-2-9-19-13-15-5-3-7-17(15)14-18(8-10-20-17)12-16-6-4-11-21-16;3-2(4,5)1(6)7/h2,4,6,11,15H,1,3,5,7-10,12-14H2;(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
(4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 421.48 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-(prop-2-enoxymethyl)-9-(thiophen-2-ylmethyl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).