N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C18H30F3N3O6 — CID 155866411

IUPACN-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)N1CC2(C1)CN(C)C(C(=O)NCCOC)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O4.C2HF3O2/c1-4-5-6-14(20)19-11-16(12-19)10-18(2)13(9-23-16)15(21)17-7-8-22-3;3-2(4,5)1(6)7/h13H,4-12H2,1-3H3,(H,17,21);(H,6,7)
InChIKeyRLKZJMFQQXRQEX-UHFFFAOYSA-N
MW441.45 g/mol
LogP0.48
Rot. Bonds7

About N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155866411) has the molecular formula C18H30F3N3O6 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155866411
Molecular FormulaC18H30F3N3O6
Molecular Weight441.45 g/mol
Exact Mass441.21
IUPAC NameN-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCC(=O)N1CC2(C1)CN(C)C(C(=O)NCCOC)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O4.C2HF3O2/c1-4-5-6-14(20)19-11-16(12-19)10-18(2)13(9-23-16)15(21)17-7-8-22-3;3-2(4,5)1(6)7/h13H,4-12H2,1-3H3,(H,17,21);(H,6,7)
InChIKeyRLKZJMFQQXRQEX-UHFFFAOYSA-N
XLogP0.48
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155866411) is N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is CCCCC(=O)N1CC2(C1)CN(C)C(C(=O)NCCOC)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RLKZJMFQQXRQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O4.C2HF3O2/c1-4-5-6-14(20)19-11-16(12-19)10-18(2)13(9-23-16)15(21)17-7-8-22-3;3-2(4,5)1(6)7/h13H,4-12H2,1-3H3,(H,17,21);(H,6,7).
What are the key properties of N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-8-methyl-2-pentanoyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).