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

C16H18F2N2O4 — CID 95658098

IUPAC(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H18F2N2O4/c1-19-4-2-16(3-5-19)20(13(9-24-16)15(22)23)14(21)10-6-11(17)8-12(18)7-10/h6-8,13H,2-5,9H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyOVJPZVICVSJXOZ-CYBMUJFWSA-N
MW340.33 g/mol
LogP1.31
Rot. Bonds2

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

(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658098) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658098
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C16H18F2N2O4/c1-19-4-2-16(3-5-19)20(13(9-24-16)15(22)23)14(21)10-6-11(17)8-12(18)7-10/h6-8,13H,2-5,9H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyOVJPZVICVSJXOZ-CYBMUJFWSA-N
XLogP1.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658098) is (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CN1CCC2(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-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is OVJPZVICVSJXOZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c1-19-4-2-16(3-5-19)20(13(9-24-16)15(22)23)14(21)10-6-11(17)8-12(18)7-10/h6-8,13H,2-5,9H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).