2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid

C23H32FN3O3 — CID 130200668

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCN(C)C1(c2ccc(F)cc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1
InChIInChI=1S/C23H32FN3O3/c1-25(2)23(18-6-8-19(24)9-7-18)12-10-22(11-13-23)16-26(15-20(28)29)21(30)27(22)14-17-4-3-5-17/h6-9,17H,3-5,10-16H2,1-2H3,(H,28,29)
InChIKeyVOYNUIDAWJHMCD-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.52
Rot. Bonds6

About 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 130200668) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID130200668
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCN(C)C1(c2ccc(F)cc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1
InChIInChI=1S/C23H32FN3O3/c1-25(2)23(18-6-8-19(24)9-7-18)12-10-22(11-13-23)16-26(15-20(28)29)21(30)27(22)14-17-4-3-5-17/h6-9,17H,3-5,10-16H2,1-2H3,(H,28,29)
InChIKeyVOYNUIDAWJHMCD-UHFFFAOYSA-N
XLogP3.52
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-Fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 5076480
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
US10793528, Example SC_5083
CID 130200861
[3-(2-Fluorobenzyl)-2-oxoimidazolidin-1-yl]acetic acid
CID 4169044
US10807989, Example SC_1177
CID 130200460
CIS-2-[[2-[1-(Cyclobutyl-methyl)-8-dimethylamino-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-acetyl]amino]-N,N-dimethyl-acetamide
CID 130200462

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (CID 130200668) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid is CN(C)C1(c2ccc(F)cc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is VOYNUIDAWJHMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-25(2)23(18-6-8-19(24)9-7-18)12-10-22(11-13-23)16-26(15-20(28)29)21(30)27(22)14-17-4-3-5-17/h6-9,17H,3-5,10-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid has a molecular weight of 417.53 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(4-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 130200668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).