4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C16H18ClNO4 — CID 24715382

IUPAC4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1COC2(CCCCC2)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO4/c17-12-7-3-2-6-11(12)14(19)18-13(15(20)21)10-22-16(18)8-4-1-5-9-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,20,21)
InChIKeyDIZJMKCNBNGNDK-UHFFFAOYSA-N
MW323.78 g/mol
LogP2.93
Rot. Bonds2

About 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 24715382) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID24715382
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)C1COC2(CCCCC2)N1C(=O)c1ccccc1Cl
InChIInChI=1S/C16H18ClNO4/c17-12-7-3-2-6-11(12)14(19)18-13(15(20)21)10-22-16(18)8-4-1-5-9-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,20,21)
InChIKeyDIZJMKCNBNGNDK-UHFFFAOYSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 24715382) is 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)C1COC2(CCCCC2)N1C(=O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is DIZJMKCNBNGNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO4/c17-12-7-3-2-6-11(12)14(19)18-13(15(20)21)10-22-16(18)8-4-1-5-9-16/h2-3,6-7,13H,1,4-5,8-10H2,(H,20,21).
What are the key properties of 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 24715382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).