ethyl (2S)-2-acetamido-5-bromooctanoate

C12H22BrNO3 — CID 86653823

IUPACethyl (2S)-2-acetamido-5-bromooctanoate
SMILESCCCC(Br)CC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C12H22BrNO3/c1-4-6-10(13)7-8-11(14-9(3)15)12(16)17-5-2/h10-11H,4-8H2,1-3H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyWZINMFRMFRVYEN-DTIOYNMSSA-N
MW308.22 g/mol
LogP2.40
Rot. Bonds8

About ethyl (2S)-2-acetamido-5-bromooctanoate

ethyl (2S)-2-acetamido-5-bromooctanoate (PubChem CID 86653823) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-5-bromooctanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-5-bromooctanoate
PubChem CID86653823
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Nameethyl (2S)-2-acetamido-5-bromooctanoate
SMILESCCCC(Br)CC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C12H22BrNO3/c1-4-6-10(13)7-8-11(14-9(3)15)12(16)17-5-2/h10-11H,4-8H2,1-3H3,(H,14,15)/t10?,11-/m0/s1
InChIKeyWZINMFRMFRVYEN-DTIOYNMSSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 137321070
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ethyl (2R)-2-acetamidohept-5-ynoate
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ethyl (2S)-2-acetamidohept-5-ynoate
CID 159702175
dimethyl (2R,5R)-2,5-diacetamidohexanedioate
CID 88873826
dimethyl 2,5-diacetamidohexanedioate
CID 88873788
ethyl 2-acetamido-4-bromopent-4-enoate
CID 11086621
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
2-acetamidopentanamide
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ethyl 2-acetamido-4-iodopent-4-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-5-bromooctanoate?
The IUPAC name of ethyl (2S)-2-acetamido-5-bromooctanoate (CID 86653823) is ethyl (2S)-2-acetamido-5-bromooctanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-5-bromooctanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-5-bromooctanoate is CCCC(Br)CC[C@H](NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-acetamido-5-bromooctanoate?
The InChIKey is WZINMFRMFRVYEN-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H22BrNO3/c1-4-6-10(13)7-8-11(14-9(3)15)12(16)17-5-2/h10-11H,4-8H2,1-3H3,(H,14,15)/t10?,11-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-5-bromooctanoate?
ethyl (2S)-2-acetamido-5-bromooctanoate has a molecular weight of 308.22 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-5-bromooctanoate is sourced from PubChem (CID 86653823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).