ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate

C14H17BrN4O4 — CID 159118595

IUPACethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C=[N+]=[N-].CCOC(=O)[C@@H]1C[C@H]1c1cnc(Br)cn1
InChIInChI=1S/C10H11BrN2O2.C4H6N2O2/c1-2-15-10(14)7-3-6(7)8-4-13-9(11)5-12-8;1-2-8-4(7)3-6-5/h4-7H,2-3H2,1H3;3H,2H2,1H3/t6-,7-;/m1./s1
InChIKeyKFKAISHROFSOPW-ZJLYAJKPSA-N
MW385.22 g/mol
LogP1.76
Rot. Bonds5

About ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate

ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate (PubChem CID 159118595) has the molecular formula C14H17BrN4O4 and a molecular weight of 385.22 g/mol. Its IUPAC name is ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate
PubChem CID159118595
Molecular FormulaC14H17BrN4O4
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Nameethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate
SMILESCCOC(=O)C=[N+]=[N-].CCOC(=O)[C@@H]1C[C@H]1c1cnc(Br)cn1
InChIInChI=1S/C10H11BrN2O2.C4H6N2O2/c1-2-15-10(14)7-3-6(7)8-4-13-9(11)5-12-8;1-2-8-4(7)3-6-5/h4-7H,2-3H2,1H3;3H,2H2,1H3/t6-,7-;/m1./s1
InChIKeyKFKAISHROFSOPW-ZJLYAJKPSA-N
XLogP1.76
TPSA114.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5-chloropyrazin-2-yl)cyclopropane-1-carboxylate
CID 135262621
cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate
CID 124561675
trans-ethyl (1R,2R)-2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 142405028
trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
ethyl 2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 153293789
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
trans-ethyl (1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 118512749
trans-ethyl (1R,2R)-2-(6-oxo-1H-pyrazin-3-yl)cyclopropane-1-carboxylate
CID 142405041
trans-ethyl (1S,2S)-2-(4-amino-2-pyridinyl)cyclopropane-1-carboxylate
CID 129268949
ethyl 2-(2-bromo-1,3-thiazol-4-yl)cyclopropane-1-carboxylate
CID 118432884
ethanol;ethyl 2-diazoacetate
CID 161468576
ethyl 2-(2-methyl-1,3-oxazol-4-yl)cyclopropane-1-carboxylate
CID 89415647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate (CID 159118595) is ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate is CCOC(=O)C=[N+]=[N-].CCOC(=O)[C@@H]1C[C@H]1c1cnc(Br)cn1.
What is the InChIKey of ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate?
The InChIKey is KFKAISHROFSOPW-ZJLYAJKPSA-N. The full InChI is InChI=1S/C10H11BrN2O2.C4H6N2O2/c1-2-15-10(14)7-3-6(7)8-4-13-9(11)5-12-8;1-2-8-4(7)3-6-5/h4-7H,2-3H2,1H3;3H,2H2,1H3/t6-,7-;/m1./s1.
What are the key properties of ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate?
ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate has a molecular weight of 385.22 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazoacetate;trans-ethyl (1R,2R)-2-(5-bromopyrazin-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 159118595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).