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

C23H31F3N2O4 — CID 155850977

IUPAC[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-16-5-3-4-6-19(16)20(24)23-10-9-21(15-23)14-22(11-17-7-8-17)12-18(21)13-25-2;3-2(4,5)1(6)7/h3-6,17-18H,7-15H2,1-2H3;(H,6,7)/t18-,21+;/m0./s1
InChIKeyIOEBUKADGVDVNR-OZYANKIXSA-N
MW456.51 g/mol
LogP3.45
Rot. Bonds5

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

[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155850977) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155850977
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccccc1C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-16-5-3-4-6-19(16)20(24)23-10-9-21(15-23)14-22(11-17-7-8-17)12-18(21)13-25-2;3-2(4,5)1(6)7/h3-6,17-18H,7-15H2,1-2H3;(H,6,7)/t18-,21+;/m0./s1
InChIKeyIOEBUKADGVDVNR-OZYANKIXSA-N
XLogP3.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830688
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851937
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
CID 97484929
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830989
(4S,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125213110
8-(furan-2-ylmethyl)-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859618
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155827240
cyclopent-3-en-1-yl-[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 97482154
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 124789178
8-cyclobutyl-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155864495
8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171693220

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155850977) is [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)c1ccccc1C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IOEBUKADGVDVNR-OZYANKIXSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-16-5-3-4-6-19(16)20(24)23-10-9-21(15-23)14-22(11-17-7-8-17)12-18(21)13-25-2;3-2(4,5)1(6)7/h3-6,17-18H,7-15H2,1-2H3;(H,6,7)/t18-,21+;/m0./s1.
What are the key properties of [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).