methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate

C11H16N4O8S — CID 78107131

IUPACmethyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)NC(C)=O
InChIInChI=1S/C11H16N4O8S/c1-7(16)12-8(10(18)23-2)3-24-4-9(17)13-5-11(6-13,14(19)20)15(21)22/h8H,3-6H2,1-2H3,(H,12,16)
InChIKeyOZYZIIHNRMQIAQ-UHFFFAOYSA-N
MW364.34 g/mol
LogP-1.51
Rot. Bonds8

About methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate

methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78107131) has the molecular formula C11H16N4O8S and a molecular weight of 364.34 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate
PubChem CID78107131
Molecular FormulaC11H16N4O8S
Molecular Weight364.34 g/mol
Exact Mass364.07
IUPAC Namemethyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)NC(C)=O
InChIInChI=1S/C11H16N4O8S/c1-7(16)12-8(10(18)23-2)3-24-4-9(17)13-5-11(6-13,14(19)20)15(21)22/h8H,3-6H2,1-2H3,(H,12,16)
InChIKeyOZYZIIHNRMQIAQ-UHFFFAOYSA-N
XLogP-1.51
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate (CID 78107131) is methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate is COC(=O)C(CSCC(=O)N1CC([N+](=O)[O-])([N+](=O)[O-])C1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is OZYZIIHNRMQIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O8S/c1-7(16)12-8(10(18)23-2)3-24-4-9(17)13-5-11(6-13,14(19)20)15(21)22/h8H,3-6H2,1-2H3,(H,12,16).
What are the key properties of methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate?
methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 364.34 g/mol, XLogP of -1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-(3,3-dinitroazetidin-1-yl)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78107131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).