8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H20ClFN2O3 — CID 72882208

IUPAC8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)Cc3c(F)cccc3Cl)CC2)CN1
InChIInChI=1S/C17H20ClFN2O3/c18-12-2-1-3-13(19)11(12)8-15(22)21-6-4-17(5-7-21)9-14(16(23)24)20-10-17/h1-3,14,20H,4-10H2,(H,23,24)
InChIKeyUZVNMCTXPLLAES-UHFFFAOYSA-N
MW354.81 g/mol
LogP2.08
Rot. Bonds3

About 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 72882208) has the molecular formula C17H20ClFN2O3 and a molecular weight of 354.81 g/mol. Its IUPAC name is 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID72882208
Molecular FormulaC17H20ClFN2O3
Molecular Weight354.81 g/mol
Exact Mass354.11
IUPAC Name8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1CC2(CCN(C(=O)Cc3c(F)cccc3Cl)CC2)CN1
InChIInChI=1S/C17H20ClFN2O3/c18-12-2-1-3-13(19)11(12)8-15(22)21-6-4-17(5-7-21)9-14(16(23)24)20-10-17/h1-3,14,20H,4-10H2,(H,23,24)
InChIKeyUZVNMCTXPLLAES-UHFFFAOYSA-N
XLogP2.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 72882208) is 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1CC2(CCN(C(=O)Cc3c(F)cccc3Cl)CC2)CN1.
What is the InChIKey of 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is UZVNMCTXPLLAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O3/c18-12-2-1-3-13(19)11(12)8-15(22)21-6-4-17(5-7-21)9-14(16(23)24)20-10-17/h1-3,14,20H,4-10H2,(H,23,24).
What are the key properties of 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 354.81 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-chloro-6-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 72882208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).