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

C16H26F6N2O5 — CID 155825691

IUPAC(5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@H]1CCO[C@]2(CCNC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O.2C2HF3O2/c1-3-14(4-2)11-5-8-15-12(9-11)6-7-13-10-12;2*3-2(4,5)1(6)7/h11,13H,3-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m0../s1
InChIKeyNBQUMTYZXZIWRK-UVDYRLMLSA-N
MW440.38 g/mol
LogP2.51
Rot. Bonds3

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

(5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825691) has the molecular formula C16H26F6N2O5 and a molecular weight of 440.38 g/mol. Its IUPAC name is (5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825691
Molecular FormulaC16H26F6N2O5
Molecular Weight440.38 g/mol
Exact Mass440.17
IUPAC Name(5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)[C@H]1CCO[C@]2(CCNC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O.2C2HF3O2/c1-3-14(4-2)11-5-8-15-12(9-11)6-7-13-10-12;2*3-2(4,5)1(6)7/h11,13H,3-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m0../s1
InChIKeyNBQUMTYZXZIWRK-UVDYRLMLSA-N
XLogP2.51
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155825691) is (5R,9S)-N,N-diethyl-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-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is CCN(CC)[C@H]1CCO[C@]2(CCNC2)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-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NBQUMTYZXZIWRK-UVDYRLMLSA-N. The full InChI is InChI=1S/C12H24N2O.2C2HF3O2/c1-3-14(4-2)11-5-8-15-12(9-11)6-7-13-10-12;2*3-2(4,5)1(6)7/h11,13H,3-10H2,1-2H3;2*(H,6,7)/t11-,12+;;/m0../s1.
What are the key properties of (5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 440.38 g/mol, XLogP of 2.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-N,N-diethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).