(5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C18H29F3N2O4 — CID 127022206

IUPAC(5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(CC2CCOCC2)CCC[C@]12CCC(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N2O2.C2HF3O2/c1-2-14-16(8-4-15(19)17-16)7-3-9-18(14)12-13-5-10-20-11-6-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3,(H,17,19);(H,6,7)/t14-,16-;/m0./s1
InChIKeyFWGPAEDQLXNASO-DMLYUBSXSA-N
MW394.43 g/mol
LogP2.57
Rot. Bonds3

About (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127022206) has the molecular formula C18H29F3N2O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID127022206
Molecular FormulaC18H29F3N2O4
Molecular Weight394.43 g/mol
Exact Mass394.21
IUPAC Name(5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(CC2CCOCC2)CCC[C@]12CCC(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N2O2.C2HF3O2/c1-2-14-16(8-4-15(19)17-16)7-3-9-18(14)12-13-5-10-20-11-6-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3,(H,17,19);(H,6,7)/t14-,16-;/m0./s1
InChIKeyFWGPAEDQLXNASO-DMLYUBSXSA-N
XLogP2.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127022206) is (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(CC2CCOCC2)CCC[C@]12CCC(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is FWGPAEDQLXNASO-DMLYUBSXSA-N. The full InChI is InChI=1S/C16H28N2O2.C2HF3O2/c1-2-14-16(8-4-15(19)17-16)7-3-9-18(14)12-13-5-10-20-11-6-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3,(H,17,19);(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 394.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-9-(oxan-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).