(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid

C21H31F3N2O3 — CID 155847661

IUPAC(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC[C@@]3(C[C@H](N(C)C)CCO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O.C2HF3O2/c1-15-5-6-16(2)17(11-15)13-21-9-8-19(14-21)12-18(20(3)4)7-10-22-19;3-2(4,5)1(6)7/h5-6,11,18H,7-10,12-14H2,1-4H3;(H,6,7)/t18-,19-;/m1./s1
InChIKeyOBRBZYIXZMUGHG-STYNFMPRSA-N
MW416.48 g/mol
LogP3.62
Rot. Bonds3

About (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid

(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid (PubChem CID 155847661) has the molecular formula C21H31F3N2O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid
PubChem CID155847661
Molecular FormulaC21H31F3N2O3
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C)c(CN2CC[C@@]3(C[C@H](N(C)C)CCO3)C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O.C2HF3O2/c1-15-5-6-16(2)17(11-15)13-21-9-8-19(14-21)12-18(20(3)4)7-10-22-19;3-2(4,5)1(6)7/h5-6,11,18H,7-10,12-14H2,1-4H3;(H,6,7)/t18-,19-;/m1./s1
InChIKeyOBRBZYIXZMUGHG-STYNFMPRSA-N
XLogP3.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,9S)-2-[(2-chlorophenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine
CID 124806617
1-[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-fluorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 155865264
2-[[(8R)-2-[(2,5-dimethylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-8-yl]oxy]-N,N-dimethylacetamide
CID 124809200
8-[(2,5-dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
(5R,9S)-2-[(2-fluorophenyl)methyl]-9-pyrrolidin-1-yl-6-oxa-2-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155830484
8-(furan-3-ylmethyl)-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847498
1,1-dimethyl-3-[(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
CID 155825891
1-[(2,5-dimethylphenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 55165586
(5R,9S)-2-[(2-methoxy-3-pyridinyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 171695653
[(5R,9S)-9-(diethylamino)-6-oxa-2-azaspiro[4.5]decan-2-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830535
[4-(dimethylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylthiophen-2-yl)methanone
CID 131691635
[4-[(4-methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid (CID 155847661) is (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid is Cc1ccc(C)c(CN2CC[C@@]3(C[C@H](N(C)C)CCO3)C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OBRBZYIXZMUGHG-STYNFMPRSA-N. The full InChI is InChI=1S/C19H30N2O.C2HF3O2/c1-15-5-6-16(2)17(11-15)13-21-9-8-19(14-21)12-18(20(3)4)7-10-22-19;3-2(4,5)1(6)7/h5-6,11,18H,7-10,12-14H2,1-4H3;(H,6,7)/t18-,19-;/m1./s1.
What are the key properties of (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid?
(5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid has a molecular weight of 416.48 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-2-[(2,5-dimethylphenyl)methyl]-N,N-dimethyl-6-oxa-2-azaspiro[4.5]decan-9-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).