methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate

C13H18N2O7 — CID 55998366

IUPACmethyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O7/c1-21-12(17)8-2-4-14(5-3-8)11(16)7-22-13(18)9-6-10(9)15(19)20/h8-10H,2-7H2,1H3
InChIKeyMEFHTEFQHBYXPT-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.39
Rot. Bonds5

About methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate

methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 55998366) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID55998366
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Namemethyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N2O7/c1-21-12(17)8-2-4-14(5-3-8)11(16)7-22-13(18)9-6-10(9)15(19)20/h8-10H,2-7H2,1H3
InChIKeyMEFHTEFQHBYXPT-UHFFFAOYSA-N
XLogP-0.39
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate (CID 55998366) is methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])CC1.
What is the InChIKey of methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is MEFHTEFQHBYXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-21-12(17)8-2-4-14(5-3-8)11(16)7-22-13(18)9-6-10(9)15(19)20/h8-10H,2-7H2,1H3.
What are the key properties of methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 314.29 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-nitrocyclopropanecarbonyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55998366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).