ethyl (2S)-2-acetamidohept-5-ynoate

C11H17NO3 — CID 159702175

IUPACethyl (2S)-2-acetamidohept-5-ynoate
SMILESCC#CCC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-6-7-8-10(12-9(3)13)11(14)15-5-2/h10H,5,7-8H2,1-3H3,(H,12,13)/t10-/m0/s1
InChIKeyORUQSYWLHYBDRM-JTQLQIEISA-N
MW211.26 g/mol
LogP0.86
Rot. Bonds5

About ethyl (2S)-2-acetamidohept-5-ynoate

ethyl (2S)-2-acetamidohept-5-ynoate (PubChem CID 159702175) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl (2S)-2-acetamidohept-5-ynoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamidohept-5-ynoate
PubChem CID159702175
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl (2S)-2-acetamidohept-5-ynoate
SMILESCC#CCC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C11H17NO3/c1-4-6-7-8-10(12-9(3)13)11(14)15-5-2/h10H,5,7-8H2,1-3H3,(H,12,13)/t10-/m0/s1
InChIKeyORUQSYWLHYBDRM-JTQLQIEISA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamidohept-5-ynoate?
The IUPAC name of ethyl (2S)-2-acetamidohept-5-ynoate (CID 159702175) is ethyl (2S)-2-acetamidohept-5-ynoate.
What is the SMILES notation for ethyl (2S)-2-acetamidohept-5-ynoate?
The canonical SMILES for ethyl (2S)-2-acetamidohept-5-ynoate is CC#CCC[C@H](NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-acetamidohept-5-ynoate?
The InChIKey is ORUQSYWLHYBDRM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17NO3/c1-4-6-7-8-10(12-9(3)13)11(14)15-5-2/h10H,5,7-8H2,1-3H3,(H,12,13)/t10-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamidohept-5-ynoate?
ethyl (2S)-2-acetamidohept-5-ynoate has a molecular weight of 211.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamidohept-5-ynoate is sourced from PubChem (CID 159702175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).