ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate

C15H20N4O3 — CID 1493648

IUPACethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCC[C@@H]2C(=O)NC)cc1
InChIInChI=1S/C15H20N4O3/c1-3-22-15(21)11-6-8-12(9-7-11)17-18-19-10-4-5-13(19)14(20)16-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,20)/b18-17+/t13-/m1/s1
InChIKeyXWEHTDDTNBUTHF-OYLHUBKDSA-N
MW304.35 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate

ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate (PubChem CID 1493648) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate
PubChem CID1493648
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Nameethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/N2CCC[C@@H]2C(=O)NC)cc1
InChIInChI=1S/C15H20N4O3/c1-3-22-15(21)11-6-8-12(9-7-11)17-18-19-10-4-5-13(19)14(20)16-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,20)/b18-17+/t13-/m1/s1
InChIKeyXWEHTDDTNBUTHF-OYLHUBKDSA-N
XLogP2.07
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate (CID 1493648) is ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/N2CCC[C@@H]2C(=O)NC)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate?
The InChIKey is XWEHTDDTNBUTHF-OYLHUBKDSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-3-22-15(21)11-6-8-12(9-7-11)17-18-19-10-4-5-13(19)14(20)16-2/h6-9,13H,3-5,10H2,1-2H3,(H,16,20)/b18-17+/t13-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate?
ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate has a molecular weight of 304.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-(methylcarbamoyl)pyrrolidin-1-yl]diazenyl]benzoate is sourced from PubChem (CID 1493648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).