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

C23H32FN3O3 — CID 130201267

IUPAC3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CCC(=O)O)C(=O)N2CC1CC1
InChIInChI=1S/C23H32FN3O3/c1-25(2)23(18-4-3-5-19(24)14-18)11-9-22(10-12-23)16-26(13-8-20(28)29)21(30)27(22)15-17-6-7-17/h3-5,14,17H,6-13,15-16H2,1-2H3,(H,28,29)
InChIKeyBXNZGBUHAWKYIL-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.52
Rot. Bonds7

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

3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid (PubChem CID 130201267) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid
PubChem CID130201267
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Name3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CCC(=O)O)C(=O)N2CC1CC1
InChIInChI=1S/C23H32FN3O3/c1-25(2)23(18-4-3-5-19(24)14-18)11-9-22(10-12-23)16-26(13-8-20(28)29)21(30)27(22)15-17-6-7-17/h3-5,14,17H,6-13,15-16H2,1-2H3,(H,28,29)
InChIKeyBXNZGBUHAWKYIL-UHFFFAOYSA-N
XLogP3.52
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid?
The IUPAC name of 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid (CID 130201267) is 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CCC(=O)O)C(=O)N2CC1CC1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid?
The InChIKey is BXNZGBUHAWKYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-25(2)23(18-4-3-5-19(24)14-18)11-9-22(10-12-23)16-26(13-8-20(28)29)21(30)27(22)15-17-6-7-17/h3-5,14,17H,6-13,15-16H2,1-2H3,(H,28,29).
What are the key properties of 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid?
3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid has a molecular weight of 417.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]propanoic acid is sourced from PubChem (CID 130201267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).