8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C21H28ClNO4 — CID 75360535

IUPAC8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO4/c1-20(2,3)15-8-10-21(11-9-15)23(17(13-27-21)19(25)26)18(24)12-14-4-6-16(22)7-5-14/h4-7,15,17H,8-13H2,1-3H3,(H,25,26)
InChIKeyIFUXZUWQTIBNJQ-UHFFFAOYSA-N
MW393.91 g/mol
LogP4.13
Rot. Bonds3

About 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360535) has the molecular formula C21H28ClNO4 and a molecular weight of 393.91 g/mol. Its IUPAC name is 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360535
Molecular FormulaC21H28ClNO4
Molecular Weight393.91 g/mol
Exact Mass393.17
IUPAC Name8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C21H28ClNO4/c1-20(2,3)15-8-10-21(11-9-15)23(17(13-27-21)19(25)26)18(24)12-14-4-6-16(22)7-5-14/h4-7,15,17H,8-13H2,1-3H3,(H,25,26)
InChIKeyIFUXZUWQTIBNJQ-UHFFFAOYSA-N
XLogP4.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.91
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 75360535) is 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is IFUXZUWQTIBNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO4/c1-20(2,3)15-8-10-21(11-9-15)23(17(13-27-21)19(25)26)18(24)12-14-4-6-16(22)7-5-14/h4-7,15,17H,8-13H2,1-3H3,(H,25,26).
What are the key properties of 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 393.91 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).