8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C20H25F2NO4 — CID 75360532

IUPAC8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2NO4/c1-19(2,3)13-6-8-20(9-7-13)23(16(11-27-20)18(25)26)17(24)12-4-5-14(21)15(22)10-12/h4-5,10,13,16H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyBTMCZAXLYVKNHS-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.82
Rot. Bonds2

About 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360532) has the molecular formula C20H25F2NO4 and a molecular weight of 381.42 g/mol. Its IUPAC name is 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360532
Molecular FormulaC20H25F2NO4
Molecular Weight381.42 g/mol
Exact Mass381.18
IUPAC Name8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H25F2NO4/c1-19(2,3)13-6-8-20(9-7-13)23(16(11-27-20)18(25)26)17(24)12-4-5-14(21)15(22)10-12/h4-5,10,13,16H,6-9,11H2,1-3H3,(H,25,26)
InChIKeyBTMCZAXLYVKNHS-UHFFFAOYSA-N
XLogP3.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 75360532) is 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is BTMCZAXLYVKNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO4/c1-19(2,3)13-6-8-20(9-7-13)23(16(11-27-20)18(25)26)17(24)12-4-5-14(21)15(22)10-12/h4-5,10,13,16H,6-9,11H2,1-3H3,(H,25,26).
What are the key properties of 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 381.42 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).