1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

C22H31F3N2O5 — CID 127023487

IUPAC1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-17-13-21(8-10-24-2)14-20(17)15-22(9-11-25-16-20)19(23)12-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,17H,8-16H2,1-2H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeyFCWMHLKIRYVGFB-XLCHORMMSA-N
MW460.49 g/mol
LogP2.31
Rot. Bonds5

About 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid

1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023487) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
PubChem CID127023487
Molecular FormulaC22H31F3N2O5
Molecular Weight460.49 g/mol
Exact Mass460.22
IUPAC Name1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O3.C2HF3O2/c1-17-13-21(8-10-24-2)14-20(17)15-22(9-11-25-16-20)19(23)12-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,17H,8-16H2,1-2H3;(H,6,7)/t17-,20+;/m1./s1
InChIKeyFCWMHLKIRYVGFB-XLCHORMMSA-N
XLogP2.31
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-(2-methyl-2-phenylpropanoyl)pyrrolidin-3-yl]methanol
CID 70709993
1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone
CID 97472389
1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone
CID 97472407
1-[11-(Cyclopropylmethyl)-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 118745265
1-[11-[2-(Dimethylamino)ethyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl]-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746074
1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127021402
(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127021924
(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022083
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(2-methylphenyl)ethanone;2,2,2-trifluoroacetic acid
CID 127022291
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 127022462
2-[(5S,9S)-7-(2-methoxyethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022720
1-[(5aR,9aS)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127022913

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid (CID 127023487) is 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is COCCN1C[C@@H](C)[C@@]2(COCCN(C(=O)Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is FCWMHLKIRYVGFB-XLCHORMMSA-N. The full InChI is InChI=1S/C20H30N2O3.C2HF3O2/c1-17-13-21(8-10-24-2)14-20(17)15-22(9-11-25-16-20)19(23)12-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,17H,8-16H2,1-2H3;(H,6,7)/t17-,20+;/m1./s1.
What are the key properties of 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid?
1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 460.49 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-2-(2-methoxyethyl)-4-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).