2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid

C25H34F3N3O5 — CID 130200729

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N3O3.C2HF3O2/c1-24(2)23(19-9-4-3-5-10-19)13-11-22(12-14-23)17-25(16-20(27)28)21(29)26(22)15-18-7-6-8-18;3-2(4,5)1(6)7/h3-5,9-10,18H,6-8,11-17H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyCNBXKPIFVMKLGQ-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.01
Rot. Bonds6

About 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 130200729) has the molecular formula C25H34F3N3O5 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID130200729
Molecular FormulaC25H34F3N3O5
Molecular Weight513.56 g/mol
Exact Mass513.25
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H33N3O3.C2HF3O2/c1-24(2)23(19-9-4-3-5-10-19)13-11-22(12-14-23)17-25(16-20(27)28)21(29)26(22)15-18-7-6-8-18;3-2(4,5)1(6)7/h3-5,9-10,18H,6-8,11-17H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyCNBXKPIFVMKLGQ-UHFFFAOYSA-N
XLogP4.01
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

US10807989, Example SC_1345
CID 130200483
US10807989, Example SC_1352
CID 130200707
US10807989, Example SC_1349
CID 130200783
US10807989, Example SC_1346
CID 130200550
US10807989, Example SC_1359
CID 130200636
US10807989, Example SC_1360
CID 130200637
US10807989, Example SC_1356
CID 130200704
US10807989, Example SC_1177
CID 130200460
CIS-N-(Carbamoyl-methyl)-2-[1-(cyclobutyl-methyl)-8-dimethylamino-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-N-methyl-acetamide
CID 130200475
US10807989, Example SC_1172
CID 130200494
US10807989, Example SC_1159
CID 130200530
US10807989, Example SC_1010
CID 130200538

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 130200729) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CNBXKPIFVMKLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.C2HF3O2/c1-24(2)23(19-9-4-3-5-10-19)13-11-22(12-14-23)17-25(16-20(27)28)21(29)26(22)15-18-7-6-8-18;3-2(4,5)1(6)7/h3-5,9-10,18H,6-8,11-17H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 513.56 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130200729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).