4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C17H20FNO4 — CID 24715474

IUPAC4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO4/c1-11-6-8-17(9-7-11)19(14(10-23-17)16(21)22)15(20)12-2-4-13(18)5-3-12/h2-5,11,14H,6-10H2,1H3,(H,21,22)
InChIKeyCQZRYBVUBGCYMG-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.66
Rot. Bonds2

About 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 24715474) has the molecular formula C17H20FNO4 and a molecular weight of 321.35 g/mol. Its IUPAC name is 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID24715474
Molecular FormulaC17H20FNO4
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Name4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C17H20FNO4/c1-11-6-8-17(9-7-11)19(14(10-23-17)16(21)22)15(20)12-2-4-13(18)5-3-12/h2-5,11,14H,6-10H2,1H3,(H,21,22)
InChIKeyCQZRYBVUBGCYMG-UHFFFAOYSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 24715474) is 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is CQZRYBVUBGCYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO4/c1-11-6-8-17(9-7-11)19(14(10-23-17)16(21)22)15(20)12-2-4-13(18)5-3-12/h2-5,11,14H,6-10H2,1H3,(H,21,22).
What are the key properties of 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 321.35 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 24715474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).