methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate

C13H21N3O4 — CID 162697106

IUPACmethyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
SMILESCOC(=O)CC(O)(C/C=C/CN=[N+]=[N-])C(=O)C(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-12(2,3)11(18)13(19,9-10(17)20-4)7-5-6-8-15-16-14/h5-6,19H,7-9H2,1-4H3/b6-5+
InChIKeyRKEPXCWCFLGEMD-AATRIKPKSA-N
MW283.33 g/mol
LogP2.15
Rot. Bonds7

About methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate

methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate (PubChem CID 162697106) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
PubChem CID162697106
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Namemethyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
SMILESCOC(=O)CC(O)(C/C=C/CN=[N+]=[N-])C(=O)C(C)(C)C
InChIInChI=1S/C13H21N3O4/c1-12(2,3)11(18)13(19,9-10(17)20-4)7-5-6-8-15-16-14/h5-6,19H,7-9H2,1-4H3/b6-5+
InChIKeyRKEPXCWCFLGEMD-AATRIKPKSA-N
XLogP2.15
TPSA112.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.15
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl (E,3R)-7-[2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]oxy-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate
CID 162697119
methyl 3-methyl-3-nitrosobutanoate
CID 552574
azanium 2-hydroxy-4-methoxy-2-(2-methoxy-2-oxoethyl)-4-oxobutanoate
CID 162720781
methyl 4-(3-azidoprop-1-enyl)thiophene-2-carboxylate
CID 169461595
4-azidobut-2-enoxy-tert-butyl-dimethylsilane
CID 71412857
methyl 4,4-difluoro-3,3-dimethylpentanoate
CID 139022480
methyl 3-carbamoyl-3,6-dihydroxy-6-methylheptanoate
CID 155120798
methyl (E)-3-ethyl-3-hydroxy-4-methyl-5-nitropent-4-enoate
CID 10420898
2-hydroxy-2-(2-methoxy-2-oxoethyl)-6-methylhept-3-enoic acid
CID 141014193
ethyl 3-azido-2-hydroxy-2-methylpropanoate
CID 86095918
methyl 12-azido-3-oxododecanoate
CID 166511245
methyl 2-[2-(2-azidoethoxy)ethoxy]acetate
CID 16723228

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
The IUPAC name of methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate (CID 162697106) is methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate.
What is the SMILES notation for methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
The canonical SMILES for methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate is COC(=O)CC(O)(C/C=C/CN=[N+]=[N-])C(=O)C(C)(C)C.
What is the InChIKey of methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
The InChIKey is RKEPXCWCFLGEMD-AATRIKPKSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-12(2,3)11(18)13(19,9-10(17)20-4)7-5-6-8-15-16-14/h5-6,19H,7-9H2,1-4H3/b6-5+.
What are the key properties of methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate?
methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate has a molecular weight of 283.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-azido-3-(2,2-dimethylpropanoyl)-3-hydroxyhept-5-enoate is sourced from PubChem (CID 162697106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).