Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate

C15H15NO4 — CID 53829546

IUPACethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
SMILESCCOC(=O)C1C2=C(N(C(=C12)O)CC3=CC=CC=C3)O
InChIInChI=1S/C15H15NO4/c1-2-20-15(19)12-10-11(12)14(18)16(13(10)17)8-9-6-4-3-5-7-9/h3-7,12,17-18H,2,8H2,1H3
InChIKeyGBMCRUKZZIZANW-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.30
Rot. Bonds5

About Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate

Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate (PubChem CID 53829546) has the molecular formula C15H15NO4 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate.

Molecular Properties

Compound NameEthyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
PubChem CID53829546
Molecular FormulaC15H15NO4
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Nameethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
SMILESCCOC(=O)C1C2=C(N(C(=C12)O)CC3=CC=CC=C3)O
InChIInChI=1S/C15H15NO4/c1-2-20-15(19)12-10-11(12)14(18)16(13(10)17)8-9-6-4-3-5-7-9/h3-7,12,17-18H,2,8H2,1H3
InChIKeyGBMCRUKZZIZANW-UHFFFAOYSA-N
XLogP1.30
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity353

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 91326815
Ethyl 2,4-dihydroxy-3-phenyl-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 91194311
3-Benzyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53753688
3-Benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylic acid
CID 54045303
Ethyl 4-benzyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-1-carboxylate
CID 54067477
Butyl 2-[2,5-dihydroxy-1-(4-hydroxyphenyl)-4-methylpyrrol-3-yl]butanoate
CID 90831900
3-Benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91195614
ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate
CID 137137692

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The IUPAC name of Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate (CID 53829546) is ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate.
What is the SMILES notation for Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The canonical SMILES for Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate is CCOC(=O)C1C2=C(N(C(=C12)O)CC3=CC=CC=C3)O.
What is the InChIKey of Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
The InChIKey is GBMCRUKZZIZANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-20-15(19)12-10-11(12)14(18)16(13(10)17)8-9-6-4-3-5-7-9/h3-7,12,17-18H,2,8H2,1H3.
What are the key properties of Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate?
Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate has a molecular weight of 273.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate is sourced from PubChem (CID 53829546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).