[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

C12H18N2O5 — CID 55998766

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N2O5/c1-8-3-2-4-13(6-8)11(15)7-19-12(16)9-5-10(9)14(17)18/h8-10H,2-7H2,1H3
InChIKeyVPRLEOOTVFZMSC-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.45
Rot. Bonds4

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (PubChem CID 55998766) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
PubChem CID55998766
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])C1
InChIInChI=1S/C12H18N2O5/c1-8-3-2-4-13(6-8)11(15)7-19-12(16)9-5-10(9)14(17)18/h8-10H,2-7H2,1H3
InChIKeyVPRLEOOTVFZMSC-UHFFFAOYSA-N
XLogP0.45
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (CID 55998766) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is CC1CCCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The InChIKey is VPRLEOOTVFZMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-8-3-2-4-13(6-8)11(15)7-19-12(16)9-5-10(9)14(17)18/h8-10H,2-7H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 0.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55998766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).