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

C22H30F6N2O5 — CID 155843001

IUPAC(5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1CN1CC[C@@]2(C[C@H](N(C)C)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)13-20-10-9-18(14-20)12-17(19(2)3)8-11-21-18;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)/t17-,18-;;/m1../s1
InChIKeyDOFVKVGLZHGXTR-RKDOVGOJSA-N
MW516.48 g/mol
LogP3.95
Rot. Bonds3

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

(5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843001) has the molecular formula C22H30F6N2O5 and a molecular weight of 516.48 g/mol. Its IUPAC name is (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843001
Molecular FormulaC22H30F6N2O5
Molecular Weight516.48 g/mol
Exact Mass516.21
IUPAC Name(5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccccc1CN1CC[C@@]2(C[C@H](N(C)C)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)13-20-10-9-18(14-20)12-17(19(2)3)8-11-21-18;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)/t17-,18-;;/m1../s1
InChIKeyDOFVKVGLZHGXTR-RKDOVGOJSA-N
XLogP3.95
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

8-[(4-Ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745368
3-Methoxy-8-[(2-methylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743848
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747190
(2S,3S)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 127022417
(2S,3R)-2-benzyl-3-methoxy-1-(2-methoxyethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 127022593
(2S,3R)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127022795
(2S,3S)-2-benzyl-1-(2-methoxyethyl)pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 127023132
(8-Benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl) acetate
CID 117697237
(2S,3R,5S)-3-acetyloxy-5-(3-fluorophenyl)-2-propan-2-ylpyrrolidine-1-carboxylic acid
CID 138487848

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155843001) is (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is Cc1ccccc1CN1CC[C@@]2(C[C@H](N(C)C)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DOFVKVGLZHGXTR-RKDOVGOJSA-N. The full InChI is InChI=1S/C18H28N2O.2C2HF3O2/c1-15-6-4-5-7-16(15)13-20-10-9-18(14-20)12-17(19(2)3)8-11-21-18;2*3-2(4,5)1(6)7/h4-7,17H,8-14H2,1-3H3;2*(H,6,7)/t17-,18-;;/m1../s1.
What are the key properties of (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-N,N-dimethyl-2-[(2-methylphenyl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).