6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

C16H17F2NO4 — CID 120514739

IUPAC6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C16H17F2NO4/c1-23-13-11(18)3-2-10(17)12(13)14(20)19-6-4-16(5-7-19)8-9(16)15(21)22/h2-3,9H,4-8H2,1H3,(H,21,22)
InChIKeyVZYVHSOSKLEIMW-UHFFFAOYSA-N
MW325.31 g/mol
LogP2.30
Rot. Bonds3

About 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid

6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 120514739) has the molecular formula C16H17F2NO4 and a molecular weight of 325.31 g/mol. Its IUPAC name is 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID120514739
Molecular FormulaC16H17F2NO4
Molecular Weight325.31 g/mol
Exact Mass325.11
IUPAC Name6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCOc1c(F)ccc(F)c1C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C16H17F2NO4/c1-23-13-11(18)3-2-10(17)12(13)14(20)19-6-4-16(5-7-19)8-9(16)15(21)22/h2-3,9H,4-8H2,1H3,(H,21,22)
InChIKeyVZYVHSOSKLEIMW-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid (CID 120514739) is 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is COc1c(F)ccc(F)c1C(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is VZYVHSOSKLEIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO4/c1-23-13-11(18)3-2-10(17)12(13)14(20)19-6-4-16(5-7-19)8-9(16)15(21)22/h2-3,9H,4-8H2,1H3,(H,21,22).
What are the key properties of 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid?
6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 325.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-difluoro-2-methoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 120514739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).