methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid

C20H33F3N2O5 — CID 155838552

IUPACmethyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCN1CCCC12CCCN(C(=O)CCC(=O)OC)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N2O3.C2HF3O2/c1-3-4-5-13-20-14-7-11-18(20)10-6-12-19(15-18)16(21)8-9-17(22)23-2;3-2(4,5)1(6)7/h3-15H2,1-2H3;(H,6,7)
InChIKeyYDQMGNRAOWJYIN-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.22
Rot. Bonds7

About methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid

methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid (PubChem CID 155838552) has the molecular formula C20H33F3N2O5 and a molecular weight of 438.49 g/mol. Its IUPAC name is methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid
PubChem CID155838552
Molecular FormulaC20H33F3N2O5
Molecular Weight438.49 g/mol
Exact Mass438.23
IUPAC Namemethyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid
SMILESCCCCCN1CCCC12CCCN(C(=O)CCC(=O)OC)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H32N2O3.C2HF3O2/c1-3-4-5-13-20-14-7-11-18(20)10-6-12-19(15-18)16(21)8-9-17(22)23-2;3-2(4,5)1(6)7/h3-15H2,1-2H3;(H,6,7)
InChIKeyYDQMGNRAOWJYIN-UHFFFAOYSA-N
XLogP3.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 4-[(5S)-1-[(4-chlorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-4-oxobutanoate
CID 97393313
1-pentyl-N-phenyl-1,7-diazaspiro[4.4]nonane-7-carboxamide
CID 134070803
(2S)-2-methoxycarbonyl-1-pentylpyrrolidine-2-carboxylic acid
CID 174784568
3-(4-chlorophenyl)-1-(1-methyl-1,8-diazaspiro[3.5]nonan-8-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155867079
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
(1-fluorocyclopropyl)-[1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-9-yl]methanone
CID 131684327
methyl 4-[(3aS,6aS)-2-ethyl-3a-(methylcarbamoyl)spiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1'-yl]-4-oxobutanoate;2,2,2-trifluoroacetic acid
CID 155851696
N-[4-[1-(2-methoxyethyl)-1,8-diazaspiro[3.5]nonane-8-carbonyl]phenyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155868295
N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155866411
1-decyl-2-hydroxypyrrolidine-2-carboxylic acid
CID 66691415
methyl 4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]butanoate
CID 152602216
1-[4-(hydroxymethyl)-4-methylazepan-1-yl]pentan-1-one
CID 175951578

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid (CID 155838552) is methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid is CCCCCN1CCCC12CCCN(C(=O)CCC(=O)OC)C2.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is YDQMGNRAOWJYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O3.C2HF3O2/c1-3-4-5-13-20-14-7-11-18(20)10-6-12-19(15-18)16(21)8-9-17(22)23-2;3-2(4,5)1(6)7/h3-15H2,1-2H3;(H,6,7).
What are the key properties of methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid?
methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 438.49 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(1-pentyl-1,9-diazaspiro[4.5]decan-9-yl)butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).