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

C21H29F3N2O4 — CID 155852579

IUPAC(5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1N(CCOCc2ccccc2)CCC[C@]12CCC(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-2-17-19(11-9-18(22)20-19)10-6-12-21(17)13-14-23-15-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,20,22);(H,6,7)/t17-,19+;/m1./s1
InChIKeyYRDBQTSPISEGFE-ZFNKBKEPSA-N
MW430.47 g/mol
LogP3.36
Rot. Bonds6

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

(5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155852579) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155852579
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name(5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@H]1N(CCOCc2ccccc2)CCC[C@]12CCC(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-2-17-19(11-9-18(22)20-19)10-6-12-21(17)13-14-23-15-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,20,22);(H,6,7)/t17-,19+;/m1./s1
InChIKeyYRDBQTSPISEGFE-ZFNKBKEPSA-N
XLogP3.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155852579) is (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@H]1N(CCOCc2ccccc2)CCC[C@]12CCC(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is YRDBQTSPISEGFE-ZFNKBKEPSA-N. The full InChI is InChI=1S/C19H28N2O2.C2HF3O2/c1-2-17-19(11-9-18(22)20-19)10-6-12-21(17)13-14-23-15-16-7-4-3-5-8-16;3-2(4,5)1(6)7/h3-5,7-8,17H,2,6,9-15H2,1H3,(H,20,22);(H,6,7)/t17-,19+;/m1./s1.
What are the key properties of (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10R)-10-ethyl-9-(2-phenylmethoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).