cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate

C11H12BrNO2 — CID 124561675

IUPACcis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1ccc(Br)nc1
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(14)9-5-8(9)7-3-4-10(12)13-6-7/h3-4,6,8-9H,2,5H2,1H3/t8-,9-/m1/s1
InChIKeyMRZYDYNSRKGJPT-RKDXNWHRSA-N
MW270.13 g/mol
LogP2.51
Rot. Bonds3

About cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate

cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate (PubChem CID 124561675) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate
PubChem CID124561675
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namecis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1c1ccc(Br)nc1
InChIInChI=1S/C11H12BrNO2/c1-2-15-11(14)9-5-8(9)7-3-4-10(12)13-6-7/h3-4,6,8-9H,2,5H2,1H3/t8-,9-/m1/s1
InChIKeyMRZYDYNSRKGJPT-RKDXNWHRSA-N
XLogP2.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (1R,2R)-2-(5-methoxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 177320992
trans-ethyl (1R,2R)-2-[6-[(5-bromo-2,4-difluorophenyl)methylamino]-3-pyridinyl]cyclopropane-1-carboxylate
CID 142335665
cis-ethyl (1R,2S)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)cyclopropane-1-carboxylate
CID 129394247
ethyl 2-phenylcyclopropane-1-carboxylate;2-phenylcyclopropane-1-carboxylic acid
CID 70636165
trans-ethyl (1R,2R)-2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 142405028
trans-ethyl (1S,2S)-2-(4-ethenylphenyl)cyclopropane-1-carboxylate
CID 101266257
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
ethyl 2-(5-hydroxy-2-pyridinyl)cyclopropane-1-carboxylate
CID 153293789
trans-ethyl (1R,2R)-2-(2-fluoro-4-pyridinyl)cyclopropane-1-carboxylate
CID 90220502
trans-ethyl (1R,2R)-2-pyridin-2-ylcyclopropane-1-carboxylate
CID 66837013
trans-ethyl (1S,2S)-2-(4-amino-2-pyridinyl)cyclopropane-1-carboxylate
CID 129268949
trans-ethyl (1R,2R)-2-(5-fluoro-2-pyridinyl)cyclopropane-1-carboxylate
CID 118512749

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate (CID 124561675) is cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1c1ccc(Br)nc1.
What is the InChIKey of cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate?
The InChIKey is MRZYDYNSRKGJPT-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-2-15-11(14)9-5-8(9)7-3-4-10(12)13-6-7/h3-4,6,8-9H,2,5H2,1H3/t8-,9-/m1/s1.
What are the key properties of cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate?
cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate has a molecular weight of 270.13 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 124561675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).