6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C17H19Cl2NO3 — CID 119175536

IUPAC6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C(=O)N1CCC2(CC1)CC2C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO3/c1-10(11-2-3-13(18)14(19)8-11)15(21)20-6-4-17(5-7-20)9-12(17)16(22)23/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,23)
InChIKeyQRCVNADNFNFSNC-UHFFFAOYSA-N
MW356.25 g/mol
LogP3.81
Rot. Bonds3

About 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175536) has the molecular formula C17H19Cl2NO3 and a molecular weight of 356.25 g/mol. Its IUPAC name is 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175536
Molecular FormulaC17H19Cl2NO3
Molecular Weight356.25 g/mol
Exact Mass355.07
IUPAC Name6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C(=O)N1CCC2(CC1)CC2C(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H19Cl2NO3/c1-10(11-2-3-13(18)14(19)8-11)15(21)20-6-4-17(5-7-20)9-12(17)16(22)23/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,23)
InChIKeyQRCVNADNFNFSNC-UHFFFAOYSA-N
XLogP3.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175536) is 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(C(=O)N1CCC2(CC1)CC2C(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is QRCVNADNFNFSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO3/c1-10(11-2-3-13(18)14(19)8-11)15(21)20-6-4-17(5-7-20)9-12(17)16(22)23/h2-3,8,10,12H,4-7,9H2,1H3,(H,22,23).
What are the key properties of 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 356.25 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).