5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C16H19FN2O4 — CID 22386682

IUPAC5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C1COC2(CCN(C(=O)O)CC2)C(Cc2ccc(F)cc2)N1
InChIInChI=1S/C16H19FN2O4/c17-12-3-1-11(2-4-12)9-13-16(23-10-14(20)18-13)5-7-19(8-6-16)15(21)22/h1-4,13H,5-10H2,(H,18,20)(H,21,22)
InChIKeyFWLCPNIMLMPESF-UHFFFAOYSA-N
MW322.34 g/mol
LogP1.40
Rot. Bonds2

About 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 22386682) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID22386682
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C1COC2(CCN(C(=O)O)CC2)C(Cc2ccc(F)cc2)N1
InChIInChI=1S/C16H19FN2O4/c17-12-3-1-11(2-4-12)9-13-16(23-10-14(20)18-13)5-7-19(8-6-16)15(21)22/h1-4,13H,5-10H2,(H,18,20)(H,21,22)
InChIKeyFWLCPNIMLMPESF-UHFFFAOYSA-N
XLogP1.40
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 22386682) is 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is O=C1COC2(CCN(C(=O)O)CC2)C(Cc2ccc(F)cc2)N1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is FWLCPNIMLMPESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c17-12-3-1-11(2-4-12)9-13-16(23-10-14(20)18-13)5-7-19(8-6-16)15(21)22/h1-4,13H,5-10H2,(H,18,20)(H,21,22).
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 322.34 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 22386682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).