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

C16H20ClFN2O3 — CID 166757851

IUPAC3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(NCc1ccc(F)cc1Cl)CO2
InChIInChI=1S/C16H20ClFN2O3/c17-14-7-12(18)2-1-11(14)9-19-13-8-16(23-10-13)3-5-20(6-4-16)15(21)22/h1-2,7,13,19H,3-6,8-10H2,(H,21,22)
InChIKeyCNHYQKOUBNIGTC-UHFFFAOYSA-N
MW342.80 g/mol
LogP2.87
Rot. Bonds3

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

3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 166757851) has the molecular formula C16H20ClFN2O3 and a molecular weight of 342.80 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID166757851
Molecular FormulaC16H20ClFN2O3
Molecular Weight342.80 g/mol
Exact Mass342.11
IUPAC Name3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(NCc1ccc(F)cc1Cl)CO2
InChIInChI=1S/C16H20ClFN2O3/c17-14-7-12(18)2-1-11(14)9-19-13-8-16(23-10-13)3-5-20(6-4-16)15(21)22/h1-2,7,13,19H,3-6,8-10H2,(H,21,22)
InChIKeyCNHYQKOUBNIGTC-UHFFFAOYSA-N
XLogP2.87
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.80
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 166757851) is 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(NCc1ccc(F)cc1Cl)CO2.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is CNHYQKOUBNIGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN2O3/c17-14-7-12(18)2-1-11(14)9-19-13-8-16(23-10-13)3-5-20(6-4-16)15(21)22/h1-2,7,13,19H,3-6,8-10H2,(H,21,22).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 342.80 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 166757851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).