(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 127021924

IUPAC(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]2(CN(CC3CCOC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-20-9-8-19(18(20)22)14-21(11-15-7-10-23-13-15)12-17(19)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;(H,6,7)/t15?,17-,19+;/m0./s1
InChIKeyFCQFWVDITCIQBS-YGHVPACYSA-N
MW428.45 g/mol
LogP2.60
Rot. Bonds3

About (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127021924) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127021924
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]2(CN(CC3CCOC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-20-9-8-19(18(20)22)14-21(11-15-7-10-23-13-15)12-17(19)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;(H,6,7)/t15?,17-,19+;/m0./s1
InChIKeyFCQFWVDITCIQBS-YGHVPACYSA-N
XLogP2.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392364
(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471909
(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 127021111
methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 16667836
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate
CID 16667862
(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668443
methyl (3R,4S)-4-(2-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate
CID 16674209
(3aS*,6aS*)-2-(cyclopentylcarbonyl)-5-[2-(3-fluorophenyl)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72907276
1-Methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742328
1-Ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742330
1-[(4R,5S)-2,4-dimethyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127021402
2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022082

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 127021924) is (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is CN1CC[C@]2(CN(CC3CCOC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FCQFWVDITCIQBS-YGHVPACYSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c1-20-9-8-19(18(20)22)14-21(11-15-7-10-23-13-15)12-17(19)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,15,17H,7-14H2,1H3;(H,6,7)/t15?,17-,19+;/m0./s1.
What are the key properties of (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).