(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C17H19F2NO4 — CID 95657947

IUPAC(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO4/c1-10-2-4-17(5-3-10)20(14(9-24-17)16(22)23)15(21)11-6-12(18)8-13(19)7-11/h6-8,10,14H,2-5,9H2,1H3,(H,22,23)/t10?,14-,17?/m1/s1
InChIKeyXJGZBRLBHRGPEE-FBUIMKQZSA-N
MW339.34 g/mol
LogP2.80
Rot. Bonds2

About (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657947) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657947
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C17H19F2NO4/c1-10-2-4-17(5-3-10)20(14(9-24-17)16(22)23)15(21)11-6-12(18)8-13(19)7-11/h6-8,10,14H,2-5,9H2,1H3,(H,22,23)/t10?,14-,17?/m1/s1
InChIKeyXJGZBRLBHRGPEE-FBUIMKQZSA-N
XLogP2.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657947) is (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XJGZBRLBHRGPEE-FBUIMKQZSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-10-2-4-17(5-3-10)20(14(9-24-17)16(22)23)15(21)11-6-12(18)8-13(19)7-11/h6-8,10,14H,2-5,9H2,1H3,(H,22,23)/t10?,14-,17?/m1/s1.
What are the key properties of (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 339.34 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).