(5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C21H30F6N2O5S — CID 155837351

IUPAC(5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2OS.2C2HF3O2/c1-3-19(4-2)16-5-9-20-17(11-16)7-8-18(14-17)12-15-6-10-21-13-15;2*3-2(4,5)1(6)7/h6,10,13,16H,3-5,7-9,11-12,14H2,1-2H3;2*(H,6,7)/t16-,17+;;/m0../s1
InChIKeyUTWHBWJPCZHWMM-UXHRTOHASA-N
MW536.54 g/mol
LogP4.48
Rot. Bonds5

About (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837351) has the molecular formula C21H30F6N2O5S and a molecular weight of 536.54 g/mol. Its IUPAC name is (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155837351
Molecular FormulaC21H30F6N2O5S
Molecular Weight536.54 g/mol
Exact Mass536.18
IUPAC Name(5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N2OS.2C2HF3O2/c1-3-19(4-2)16-5-9-20-17(11-16)7-8-18(14-17)12-15-6-10-21-13-15;2*3-2(4,5)1(6)7/h6,10,13,16H,3-5,7-9,11-12,14H2,1-2H3;2*(H,6,7)/t16-,17+;;/m0../s1
InChIKeyUTWHBWJPCZHWMM-UXHRTOHASA-N
XLogP4.48
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155837351) is (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)[C@H]1CCO[C@]2(CCN(Cc3ccsc3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UTWHBWJPCZHWMM-UXHRTOHASA-N. The full InChI is InChI=1S/C17H28N2OS.2C2HF3O2/c1-3-19(4-2)16-5-9-20-17(11-16)7-8-18(14-17)12-15-6-10-21-13-15;2*3-2(4,5)1(6)7/h6,10,13,16H,3-5,7-9,11-12,14H2,1-2H3;2*(H,6,7)/t16-,17+;;/m0../s1.
What are the key properties of (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-N,N-diethyl-2-(thiophen-3-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).