ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C17H22FN3O4 — CID 59764598

IUPACethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C(=O)N(CO)CN2c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O4/c1-2-25-16(24)19-9-7-17(8-10-19)15(23)20(12-22)11-21(17)14-5-3-13(18)4-6-14/h3-6,22H,2,7-12H2,1H3
InChIKeySHCAYSRZBKBFCY-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.37
Rot. Bonds3

About ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 59764598) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID59764598
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nameethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)C(=O)N(CO)CN2c1ccc(F)cc1
InChIInChI=1S/C17H22FN3O4/c1-2-25-16(24)19-9-7-17(8-10-19)15(23)20(12-22)11-21(17)14-5-3-13(18)4-6-14/h3-6,22H,2,7-12H2,1H3
InChIKeySHCAYSRZBKBFCY-UHFFFAOYSA-N
XLogP1.37
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 59764598) is ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CCOC(=O)N1CCC2(CC1)C(=O)N(CO)CN2c1ccc(F)cc1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is SHCAYSRZBKBFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-2-25-16(24)19-9-7-17(8-10-19)15(23)20(12-22)11-21(17)14-5-3-13(18)4-6-14/h3-6,22H,2,7-12H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-3-(hydroxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 59764598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).