(3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C17H19FN2O5 — CID 7821800

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCOc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1F
InChIInChI=1S/C17H19FN2O5/c1-24-13-5-4-11(8-12(13)18)10-25-14(21)9-20-15(22)17(19-16(20)23)6-2-3-7-17/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,23)
InChIKeyXNTYKISSGDDPAU-UHFFFAOYSA-N
MW350.35 g/mol
LogP1.74
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

(3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 7821800) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID7821800
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESCOc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1F
InChIInChI=1S/C17H19FN2O5/c1-24-13-5-4-11(8-12(13)18)10-25-14(21)9-20-15(22)17(19-16(20)23)6-2-3-7-17/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,23)
InChIKeyXNTYKISSGDDPAU-UHFFFAOYSA-N
XLogP1.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 7821800) is (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is COc1ccc(COC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is XNTYKISSGDDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-24-13-5-4-11(8-12(13)18)10-25-14(21)9-20-15(22)17(19-16(20)23)6-2-3-7-17/h4-5,8H,2-3,6-7,9-10H2,1H3,(H,19,23).
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
(3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 350.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 7821800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).