1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid

C23H31F3N2O5 — CID 155830688

IUPAC1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)COc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-25-13-18-12-22(11-17-7-8-17)15-21(18)9-10-23(16-21)20(24)14-26-19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-6,17-18H,7-16H2,1H3;(H,6,7)/t18-,21+;/m0./s1
InChIKeyWMVVHIQFOZKJDR-OZYANKIXSA-N
MW472.50 g/mol
LogP2.91
Rot. Bonds7

About 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid

1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155830688) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155830688
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Name1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)COc1ccccc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c1-25-13-18-12-22(11-17-7-8-17)15-21(18)9-10-23(16-21)20(24)14-26-19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-6,17-18H,7-16H2,1H3;(H,6,7)/t18-,21+;/m0./s1
InChIKeyWMVVHIQFOZKJDR-OZYANKIXSA-N
XLogP2.91
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155850977
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851937
cyclopent-3-en-1-yl-[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 97482154
1-[3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830450
(4S,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125213110
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155827240
8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171693220
8-(furan-2-ylmethyl)-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859618
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830989
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
1-[(5S)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecan-9-yl]-2-phenoxyethanone
CID 97418516
8-cyclobutyl-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155864495

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid (CID 155830688) is 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)COc1ccccc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is WMVVHIQFOZKJDR-OZYANKIXSA-N. The full InChI is InChI=1S/C21H30N2O3.C2HF3O2/c1-25-13-18-12-22(11-17-7-8-17)15-21(18)9-10-23(16-21)20(24)14-26-19-5-3-2-4-6-19;3-2(4,5)1(6)7/h2-6,17-18H,7-16H2,1H3;(H,6,7)/t18-,21+;/m0./s1.
What are the key properties of 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid?
1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).