diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate

C14H20N4O6 — CID 10958749

IUPACdiethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H]1CC(=O)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H20N4O6/c1-4-23-12(21)14(16-8(3)19,13(22)24-5-2)10-6-9(20)7-11(10)17-18-15/h10-11H,4-7H2,1-3H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyQYOKZSWWPMISOX-GHMZBOCLSA-N
MW340.34 g/mol
LogP0.65
Rot. Bonds7

About diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate

diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate (PubChem CID 10958749) has the molecular formula C14H20N4O6 and a molecular weight of 340.34 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate
PubChem CID10958749
Molecular FormulaC14H20N4O6
Molecular Weight340.34 g/mol
Exact Mass340.14
IUPAC Namediethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H]1CC(=O)C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C14H20N4O6/c1-4-23-12(21)14(16-8(3)19,13(22)24-5-2)10-6-9(20)7-11(10)17-18-15/h10-11H,4-7H2,1-3H3,(H,16,19)/t10-,11-/m1/s1
InChIKeyQYOKZSWWPMISOX-GHMZBOCLSA-N
XLogP0.65
TPSA147.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
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': 'beta-keto/anhydride', '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 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4R,5S)-4-acetamido-3-acetyloxy-5-azidocyclohexene-1-carboxylate
CID 101056300
ethyl (3R)-4,5-diazido-3-hydroxycyclohexene-1-carboxylate
CID 139417088
diethyl 2-acetamido-2-[(2S)-6-octyl-1,2,3,4-tetrahydronaphthalen-2-yl]propanedioate
CID 98052609
ethyl (3R,4R,5S)-4-acetamido-5-azido-3-[(3R)-1-oxopentan-3-yl]oxycyclohexene-1-carboxylate
CID 100939440
3-azido-4-tert-butylcyclohexan-1-one
CID 165496216
N-[(1R,2R,6S)-6-azido-4-diethoxyphosphoryl-2-hydroxycyclohex-3-en-1-yl]acetamide
CID 86641300
diethyl 2-acetamido-2-(4-azidobutyl)propanedioate
CID 86637846
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
CID 22084267
ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410
ethyl (3S,4S)-4-azido-3-hydroxypiperidine-1-carboxylate
CID 18643573

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate (CID 10958749) is diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)[C@@H]1CC(=O)C[C@H]1N=[N+]=[N-].
What is the InChIKey of diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate?
The InChIKey is QYOKZSWWPMISOX-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H20N4O6/c1-4-23-12(21)14(16-8(3)19,13(22)24-5-2)10-6-9(20)7-11(10)17-18-15/h10-11H,4-7H2,1-3H3,(H,16,19)/t10-,11-/m1/s1.
What are the key properties of diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate?
diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate has a molecular weight of 340.34 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate is sourced from PubChem (CID 10958749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).