(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C21H31F3N2O5 — CID 127023277

IUPAC(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2ccc(C)o2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3.C2HF3O2/c1-4-17-19(10-8-18(22)21(19)12-13-23-3)9-5-11-20(17)14-16-7-6-15(2)24-16;3-2(4,5)1(6)7/h6-7,17H,4-5,8-14H2,1-3H3;(H,6,7)/t17-,19-;/m0./s1
InChIKeyZIYFTAOUNILHDA-QQTWVUFVSA-N
MW448.48 g/mol
LogP3.60
Rot. Bonds6

About (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 127023277) has the molecular formula C21H31F3N2O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID127023277
Molecular FormulaC21H31F3N2O5
Molecular Weight448.48 g/mol
Exact Mass448.22
IUPAC Name(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1N(Cc2ccc(C)o2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3.C2HF3O2/c1-4-17-19(10-8-18(22)21(19)12-13-23-3)9-5-11-20(17)14-16-7-6-15(2)24-16;3-2(4,5)1(6)7/h6-7,17H,4-5,8-14H2,1-3H3;(H,6,7)/t17-,19-;/m0./s1
InChIKeyZIYFTAOUNILHDA-QQTWVUFVSA-N
XLogP3.60
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(5S,10S)-10-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one
CID 97375553
(5R,10R)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one
CID 124799351
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(pyridine-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829364
(5S,10S)-1-(cyclobutylmethyl)-10-ethyl-9-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155834757
1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131663353
(5S,10S)-10-ethyl-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155837157
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-(thiophene-3-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 97375583
(5R,10R)-10-ethyl-1-(2-methoxyethyl)-9-(1-methylpyrrole-2-carbonyl)-1,9-diazaspiro[4.5]decan-2-one
CID 124818428
(3aR,7aS)-1-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127023806
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
(5S,10R)-10-ethyl-9-[(4-methoxyphenyl)methyl]-1-methyl-1,9-diazaspiro[4.5]decan-2-one
CID 97392437
(2S,3aR,6aR)-N-(2-methoxyethyl)-4-[(5-methylfuran-2-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829873

Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 127023277) is (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CC[C@@H]1N(Cc2ccc(C)o2)CCC[C@]12CCC(=O)N2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZIYFTAOUNILHDA-QQTWVUFVSA-N. The full InChI is InChI=1S/C19H30N2O3.C2HF3O2/c1-4-17-19(10-8-18(22)21(19)12-13-23-3)9-5-11-20(17)14-16-7-6-15(2)24-16;3-2(4,5)1(6)7/h6-7,17H,4-5,8-14H2,1-3H3;(H,6,7)/t17-,19-;/m0./s1.
What are the key properties of (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
(5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 448.48 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-1-(2-methoxyethyl)-9-[(5-methylfuran-2-yl)methyl]-1,9-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).