ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate

C18H20BrNO2 — CID 162399220

IUPACethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate
SMILESCCOC(=O)[C@@H](CCCBr)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C18H20BrNO2/c1-2-22-18(21)16(9-6-11-19)14-7-5-8-15(13-14)17-10-3-4-12-20-17/h3-5,7-8,10,12-13,16H,2,6,9,11H2,1H3/t16-/m0/s1
InChIKeyAOUSJHDOXNTQHY-INIZCTEOSA-N
MW362.27 g/mol
LogP4.57
Rot. Bonds7

About ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate

ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate (PubChem CID 162399220) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate
PubChem CID162399220
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Nameethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate
SMILESCCOC(=O)[C@@H](CCCBr)c1cccc(-c2ccccn2)c1
InChIInChI=1S/C18H20BrNO2/c1-2-22-18(21)16(9-6-11-19)14-7-5-8-15(13-14)17-10-3-4-12-20-17/h3-5,7-8,10,12-13,16H,2,6,9,11H2,1H3/t16-/m0/s1
InChIKeyAOUSJHDOXNTQHY-INIZCTEOSA-N
XLogP4.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate?
The IUPAC name of ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate (CID 162399220) is ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate.
What is the SMILES notation for ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate?
The canonical SMILES for ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate is CCOC(=O)[C@@H](CCCBr)c1cccc(-c2ccccn2)c1.
What is the InChIKey of ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate?
The InChIKey is AOUSJHDOXNTQHY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-2-22-18(21)16(9-6-11-19)14-7-5-8-15(13-14)17-10-3-4-12-20-17/h3-5,7-8,10,12-13,16H,2,6,9,11H2,1H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate?
ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate has a molecular weight of 362.27 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-bromo-2-(3-pyridin-2-ylphenyl)pentanoate is sourced from PubChem (CID 162399220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).