ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate

C18H25N3O3 — CID 134866498

IUPACethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C18H25N3O3/c1-5-24-17(23)13-8-9-15(19-20-21-10-6-7-11-21)14(12-13)16(22)18(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3/b20-19+
InChIKeyHZWQLIWVCOECLS-FMQUCBEESA-N
MW331.42 g/mol
LogP4.19
Rot. Bonds5

About ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate

ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate (PubChem CID 134866498) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
PubChem CID134866498
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Nameethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCCC2)c(C(=O)C(C)(C)C)c1
InChIInChI=1S/C18H25N3O3/c1-5-24-17(23)13-8-9-15(19-20-21-10-6-7-11-21)14(12-13)16(22)18(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3/b20-19+
InChIKeyHZWQLIWVCOECLS-FMQUCBEESA-N
XLogP4.19
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-2-methyl-3-pyrrolidin-1-ylmethyl-quinoline-6-carboxylic acid methyl ester
CID 647468
3-Diallylaminomethyl-4-hydroxy-2-methyl-quinoline-6-carboxylic acid ethyl ester
CID 731043
Methyl 3-acetyl-4-aminobenzoate
CID 10856336
Ethyl 4-[(1e)-3-methyl-3-(2-methylpropyl)triaz-1-en-1-yl]benzoate
CID 261225
ethyl 4-[[(E)-2-pyrrolidin-1-ylethenyl]diazenyl]benzoate
CID 44579279
Ethyl 4-[[di(propan-2-yl)amino]diazenyl]-3-(trifluoromethyl)benzoate
CID 73427439
Ethyl 3-benzoyl-4-[2-(2-fluoroethylimino)hydrazinyl]benzoate
CID 134984480
Ethyl 4-[2-(2-fluoroethylimino)hydrazinyl]-3-propanoylbenzoate
CID 134985050
Methyl 4-(diethylaminodiazenyl)-3-ethynylbenzoate
CID 11043474
Methyl 1-methyl-4-oxoquinoline-6-carboxylate
CID 141127615
Ethyl 3-[(4-fluorophenyl)methyl]-4-(pyrrolidin-1-yldiazenyl)benzoate
CID 68021339
Ethyl 1-butyl-2-(3-fluorophenyl)-4-oxoquinoline-6-carboxylate
CID 175339122

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The IUPAC name of ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate (CID 134866498) is ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate.
What is the SMILES notation for ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The canonical SMILES for ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate is CCOC(=O)c1ccc(/N=N/N2CCCC2)c(C(=O)C(C)(C)C)c1.
What is the InChIKey of ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
The InChIKey is HZWQLIWVCOECLS-FMQUCBEESA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-24-17(23)13-8-9-15(19-20-21-10-6-7-11-21)14(12-13)16(22)18(2,3)4/h8-9,12H,5-7,10-11H2,1-4H3/b20-19+.
What are the key properties of ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate?
ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate has a molecular weight of 331.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dimethylpropanoyl)-4-(pyrrolidin-1-yldiazenyl)benzoate is sourced from PubChem (CID 134866498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).