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

C23H32FN3O3 — CID 130200830

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1
InChIInChI=1S/C23H32FN3O3/c1-25(2)23(18-7-4-8-19(24)13-18)11-9-22(10-12-23)16-26(15-20(28)29)21(30)27(22)14-17-5-3-6-17/h4,7-8,13,17H,3,5-6,9-12,14-16H2,1-2H3,(H,28,29)
InChIKeyJCJLLEPQADOYGI-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.52
Rot. Bonds6

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

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (PubChem CID 130200830) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
PubChem CID130200830
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1
InChIInChI=1S/C23H32FN3O3/c1-25(2)23(18-7-4-8-19(24)13-18)11-9-22(10-12-23)16-26(15-20(28)29)21(30)27(22)14-17-5-3-6-17/h4,7-8,13,17H,3,5-6,9-12,14-16H2,1-2H3,(H,28,29)
InChIKeyJCJLLEPQADOYGI-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid (CID 130200830) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-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-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
The InChIKey is JCJLLEPQADOYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-25(2)23(18-7-4-8-19(24)13-18)11-9-22(10-12-23)16-26(15-20(28)29)21(30)27(22)14-17-5-3-6-17/h4,7-8,13,17H,3,5-6,9-12,14-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-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-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid is sourced from PubChem (CID 130200830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).