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

C21H29F3N2O4 — CID 155825832

IUPAC[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H](COC)[C@]2(CCN(C(=O)c3ccccc3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-4-20-11-16(12-23-3)19(13-20)9-10-21(14-19)18(22)17-8-6-5-7-15(17)2;3-2(4,5)1(6)7/h5-8,16H,4,9-14H2,1-3H3;(H,6,7)/t16-,19-;/m1./s1
InChIKeyRQMWUCMOABOJRS-LJLRIERRSA-N
MW430.47 g/mol
LogP3.06
Rot. Bonds4

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

[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155825832) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155825832
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H](COC)[C@]2(CCN(C(=O)c3ccccc3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-4-20-11-16(12-23-3)19(13-20)9-10-21(14-19)18(22)17-8-6-5-7-15(17)2;3-2(4,5)1(6)7/h5-8,16H,4,9-14H2,1-3H3;(H,6,7)/t16-,19-;/m1./s1
InChIKeyRQMWUCMOABOJRS-LJLRIERRSA-N
XLogP3.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155825832) is [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is CCN1C[C@H](COC)[C@]2(CCN(C(=O)c3ccccc3C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RQMWUCMOABOJRS-LJLRIERRSA-N. The full InChI is InChI=1S/C19H28N2O2.C2HF3O2/c1-4-20-11-16(12-23-3)19(13-20)9-10-21(14-19)18(22)17-8-6-5-7-15(17)2;3-2(4,5)1(6)7/h5-8,16H,4,9-14H2,1-3H3;(H,6,7)/t16-,19-;/m1./s1.
What are the key properties of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid?
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).