2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid

C16H19ClFNO3 — CID 155958510

IUPAC2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid
SMILESO=C(O)C(c1ccc(Cl)c(F)c1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C16H19ClFNO3/c17-12-2-1-11(9-13(12)18)14(15(20)21)19-6-3-16(10-19)4-7-22-8-5-16/h1-2,9,14H,3-8,10H2,(H,20,21)
InChIKeyQFHZZPVUZXHTAT-UHFFFAOYSA-N
MW327.78 g/mol
LogP3.11
Rot. Bonds3

About 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid

2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid (PubChem CID 155958510) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid
PubChem CID155958510
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Name2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid
SMILESO=C(O)C(c1ccc(Cl)c(F)c1)N1CCC2(CCOCC2)C1
InChIInChI=1S/C16H19ClFNO3/c17-12-2-1-11(9-13(12)18)14(15(20)21)19-6-3-16(10-19)4-7-22-8-5-16/h1-2,9,14H,3-8,10H2,(H,20,21)
InChIKeyQFHZZPVUZXHTAT-UHFFFAOYSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid (CID 155958510) is 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid is O=C(O)C(c1ccc(Cl)c(F)c1)N1CCC2(CCOCC2)C1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid?
The InChIKey is QFHZZPVUZXHTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c17-12-2-1-11(9-13(12)18)14(15(20)21)19-6-3-16(10-19)4-7-22-8-5-16/h1-2,9,14H,3-8,10H2,(H,20,21).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid?
2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid has a molecular weight of 327.78 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)acetic acid is sourced from PubChem (CID 155958510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).