4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C17H21ClN2O4 — CID 75360378

IUPAC4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O4/c1-19-8-6-17(7-9-19)20(14(11-24-17)16(22)23)15(21)10-12-2-4-13(18)5-3-12/h2-5,14H,6-11H2,1H3,(H,22,23)
InChIKeyGXQGXLJRMMMTST-UHFFFAOYSA-N
MW352.82 g/mol
LogP1.62
Rot. Bonds3

About 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360378) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360378
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCN1CCC2(CC1)OCC(C(=O)O)N2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O4/c1-19-8-6-17(7-9-19)20(14(11-24-17)16(22)23)15(21)10-12-2-4-13(18)5-3-12/h2-5,14H,6-11H2,1H3,(H,22,23)
InChIKeyGXQGXLJRMMMTST-UHFFFAOYSA-N
XLogP1.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 75360378) is 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CN1CCC2(CC1)OCC(C(=O)O)N2C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GXQGXLJRMMMTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O4/c1-19-8-6-17(7-9-19)20(14(11-24-17)16(22)23)15(21)10-12-2-4-13(18)5-3-12/h2-5,14H,6-11H2,1H3,(H,22,23).
What are the key properties of 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 352.82 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)acetyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).