methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate

C13H20N4O6 — CID 20651740

IUPACmethyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(N=[N+]=[N-])C(NC(C)=O)C(OCC(O)CO)C1
InChIInChI=1S/C13H20N4O6/c1-7(19)15-12-10(16-17-14)3-8(13(21)22-2)4-11(12)23-6-9(20)5-18/h3,9-12,18,20H,4-6H2,1-2H3,(H,15,19)
InChIKeyFDTZBEIEFLDABQ-UHFFFAOYSA-N
MW328.33 g/mol
LogP-0.59
Rot. Bonds7

About methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate

methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate (PubChem CID 20651740) has the molecular formula C13H20N4O6 and a molecular weight of 328.33 g/mol. Its IUPAC name is methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate
PubChem CID20651740
Molecular FormulaC13H20N4O6
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Namemethyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(N=[N+]=[N-])C(NC(C)=O)C(OCC(O)CO)C1
InChIInChI=1S/C13H20N4O6/c1-7(19)15-12-10(16-17-14)3-8(13(21)22-2)4-11(12)23-6-9(20)5-18/h3,9-12,18,20H,4-6H2,1-2H3,(H,15,19)
InChIKeyFDTZBEIEFLDABQ-UHFFFAOYSA-N
XLogP-0.59
TPSA153.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate (CID 20651740) is methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate is COC(=O)C1=CC(N=[N+]=[N-])C(NC(C)=O)C(OCC(O)CO)C1.
What is the InChIKey of methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate?
The InChIKey is FDTZBEIEFLDABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O6/c1-7(19)15-12-10(16-17-14)3-8(13(21)22-2)4-11(12)23-6-9(20)5-18/h3,9-12,18,20H,4-6H2,1-2H3,(H,15,19).
What are the key properties of methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate?
methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate has a molecular weight of 328.33 g/mol, XLogP of -0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate is sourced from PubChem (CID 20651740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).