3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C20H28F3N3O4 — CID 155830312

IUPAC3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-20(2)17(22)19-16-8-11-23-18(12-16)9-10-21(14-18)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3,(H,19,22);(H,6,7)/t16-,18+;/m0./s1
InChIKeyLDEGLYXKWLGMII-KUGOCAJQSA-N
MW431.46 g/mol
LogP2.71
Rot. Bonds3

About 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155830312) has the molecular formula C20H28F3N3O4 and a molecular weight of 431.46 g/mol. Its IUPAC name is 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155830312
Molecular FormulaC20H28F3N3O4
Molecular Weight431.46 g/mol
Exact Mass431.20
IUPAC Name3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2.C2HF3O2/c1-20(2)17(22)19-16-8-11-23-18(12-16)9-10-21(14-18)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3,(H,19,22);(H,6,7)/t16-,18+;/m0./s1
InChIKeyLDEGLYXKWLGMII-KUGOCAJQSA-N
XLogP2.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-[[4-[cyclopropyl-[(4-fluorophenyl)methyl]amino]-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl]amino]acetate
CID 91919189
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea
CID 118745398
1-Benzyl-1-(2-hydroxy-2-methylpropyl)-3-(2-methyloxolan-3-yl)urea
CID 84598746
[4-[(4-Methylphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 118742853
3-[8-[(4-Chloro-3-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 118745000
3-(8-Benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 118745397
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
3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022586
(5aR,9aS)-N-benzyl-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127022912
3-[[(3S,3aR,7aR)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022934
(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023269
(5aR,9aS)-N-benzyl-4-propan-2-yl-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 127023509

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155830312) is 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is CN(C)C(=O)N[C@H]1CCO[C@]2(CCN(Cc3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is LDEGLYXKWLGMII-KUGOCAJQSA-N. The full InChI is InChI=1S/C18H27N3O2.C2HF3O2/c1-20(2)17(22)19-16-8-11-23-18(12-16)9-10-21(14-18)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,16H,8-14H2,1-2H3,(H,19,22);(H,6,7)/t16-,18+;/m0./s1.
What are the key properties of 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,9S)-2-benzyl-6-oxa-2-azaspiro[4.5]decan-9-yl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).