ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate

C13H18N4O5 — CID 101056300

IUPACethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(C)=O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C13H18N4O5/c1-4-21-13(20)9-5-10(16-17-14)12(15-7(2)18)11(6-9)22-8(3)19/h6,10-12H,4-5H2,1-3H3,(H,15,18)/t10-,11+,12+/m0/s1
InChIKeyBWGPKPIQXWFJPG-QJPTWQEYSA-N
MW310.31 g/mol
LogP0.99
Rot. Bonds5

About ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate

ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate (PubChem CID 101056300) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate
PubChem CID101056300
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Nameethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@@H](OC(C)=O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C13H18N4O5/c1-4-21-13(20)9-5-10(16-17-14)12(15-7(2)18)11(6-9)22-8(3)19/h6,10-12H,4-5H2,1-3H3,(H,15,18)/t10-,11+,12+/m0/s1
InChIKeyBWGPKPIQXWFJPG-QJPTWQEYSA-N
XLogP0.99
TPSA130.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate (CID 101056300) is ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate is CCOC(=O)C1=C[C@@H](OC(C)=O)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate?
The InChIKey is BWGPKPIQXWFJPG-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-4-21-13(20)9-5-10(16-17-14)12(15-7(2)18)11(6-9)22-8(3)19/h6,10-12H,4-5H2,1-3H3,(H,15,18)/t10-,11+,12+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate?
ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate is sourced from PubChem (CID 101056300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).