methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate

C11H16N4O4 — CID 15283982

IUPACmethyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C11H16N4O4/c1-6(16)13-10-8(14-15-12)4-7(11(17)19-3)5-9(10)18-2/h5,8-10H,4H2,1-3H3,(H,13,16)/t8-,9+,10+/m0/s1
InChIKeyIDQQSNPSDNWZDE-IVZWLZJFSA-N
MW268.27 g/mol
LogP0.69
Rot. Bonds4

About methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate

methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate (PubChem CID 15283982) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate
PubChem CID15283982
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Namemethyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1
InChIInChI=1S/C11H16N4O4/c1-6(16)13-10-8(14-15-12)4-7(11(17)19-3)5-9(10)18-2/h5,8-10H,4H2,1-3H3,(H,13,16)/t8-,9+,10+/m0/s1
InChIKeyIDQQSNPSDNWZDE-IVZWLZJFSA-N
XLogP0.69
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate
CID 101056300
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
CID 100939440
methyl 5-azido-4-methyl-3-prop-2-enoxycyclohexene-1-carboxylate
CID 20651736
methyl (1S,6S)-5-azidobicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 59954426
methyl 4-acetamido-3-azido-5-(2,3-dihydroxypropoxy)cyclohexene-1-carboxylate
CID 20651740
(2R,3R,4R)-3-acetamido-4-azido-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-carboxylic acid
CID 57297075
N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 140549641
N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide
CID 86641300
methyl (2S,3R,4S)-3-acetamido-4-azido-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3,4-dihydro-2H-pyran-6-carboxylate
CID 141256879
N-[(1R,2S,6S)-6-azido-2-(methoxymethoxy)cyclohex-3-en-1-yl]acetamide
CID 53375308
methyl (3S,4S,5R)-3-azido-4-hydroxy-5-methylcyclohexene-1-carboxylate;methyl (1R,5R,6S)-5-methyl-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 158128534

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate (CID 15283982) is methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](OC)[C@H](NC(C)=O)[C@@H](N=[N+]=[N-])C1.
What is the InChIKey of methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate?
The InChIKey is IDQQSNPSDNWZDE-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-6(16)13-10-8(14-15-12)4-7(11(17)19-3)5-9(10)18-2/h5,8-10H,4H2,1-3H3,(H,13,16)/t8-,9+,10+/m0/s1.
What are the key properties of methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate?
methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate has a molecular weight of 268.27 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S)-4-acetamido-5-azido-3-methoxycyclohexene-1-carboxylate is sourced from PubChem (CID 15283982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).