3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C17H22ClFN2O3 — CID 166758319

IUPAC3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN(Cc1ccc(F)cc1Cl)C1COC2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C17H22ClFN2O3/c1-20(10-12-2-3-13(19)8-15(12)18)14-9-17(24-11-14)4-6-21(7-5-17)16(22)23/h2-3,8,14H,4-7,9-11H2,1H3,(H,22,23)
InChIKeyXAIHCQHZOBATPY-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.21
Rot. Bonds3

About 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 166758319) has the molecular formula C17H22ClFN2O3 and a molecular weight of 356.83 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID166758319
Molecular FormulaC17H22ClFN2O3
Molecular Weight356.83 g/mol
Exact Mass356.13
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCN(Cc1ccc(F)cc1Cl)C1COC2(CCN(C(=O)O)CC2)C1
InChIInChI=1S/C17H22ClFN2O3/c1-20(10-12-2-3-13(19)8-15(12)18)14-9-17(24-11-14)4-6-21(7-5-17)16(22)23/h2-3,8,14H,4-7,9-11H2,1H3,(H,22,23)
InChIKeyXAIHCQHZOBATPY-UHFFFAOYSA-N
XLogP3.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 166758319) is 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CN(Cc1ccc(F)cc1Cl)C1COC2(CCN(C(=O)O)CC2)C1.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is XAIHCQHZOBATPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O3/c1-20(10-12-2-3-13(19)8-15(12)18)14-9-17(24-11-14)4-6-21(7-5-17)16(22)23/h2-3,8,14H,4-7,9-11H2,1H3,(H,22,23).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 356.83 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 166758319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).