ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate

C11H14BrNO3 — CID 86732635

IUPACethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(CBr)ccn1
InChIInChI=1S/C11H14BrNO3/c1-3-15-11(14)8(2)16-10-6-9(7-12)4-5-13-10/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyDEYLKGBXXUZXBQ-QMMMGPOBSA-N
MW288.14 g/mol
LogP2.31
Rot. Bonds5

About ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate

ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate (PubChem CID 86732635) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate
PubChem CID86732635
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nameethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate
SMILESCCOC(=O)[C@H](C)Oc1cc(CBr)ccn1
InChIInChI=1S/C11H14BrNO3/c1-3-15-11(14)8(2)16-10-6-9(7-12)4-5-13-10/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1
InChIKeyDEYLKGBXXUZXBQ-QMMMGPOBSA-N
XLogP2.31
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(bromomethyl)-2-pyridinyl] N-methylcarbamate
CID 175074790
ethyl (2R)-2-amino-3-(2-methoxy-4-pyridinyl)propanoate
CID 124559660
benzyl 2-[(4-phenyl-2-pyridinyl)oxy]propanoate
CID 54022974
ethyl 2-[2-(bromomethyl)phenoxy]propanoate
CID 11808300
ethyl 2-[(4-propyl-2-pyridinyl)oxy]acetate
CID 143887613
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
(2S)-2-amino-N-cyclopropyl-N-[(2-propan-2-yloxy-4-pyridinyl)methyl]propanamide
CID 99704294
ethyl 2-[(6-oxo-1H-pyridazin-3-yl)oxy]propanoate
CID 134102292
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 4-[4-(bromomethyl)phenyl]-2-methylbutanoate
CID 67584068
ethyl 2-[(4-ethyl-2-pyridinyl)oxy]-2-methylpropanoate
CID 154931055

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate?
The IUPAC name of ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate (CID 86732635) is ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate?
The canonical SMILES for ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate is CCOC(=O)[C@H](C)Oc1cc(CBr)ccn1.
What is the InChIKey of ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate?
The InChIKey is DEYLKGBXXUZXBQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-3-15-11(14)8(2)16-10-6-9(7-12)4-5-13-10/h4-6,8H,3,7H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate?
ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate has a molecular weight of 288.14 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[4-(bromomethyl)-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 86732635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).