[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

C12H18N2O5 — CID 55998896

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N2O5/c1-8-2-4-13(5-3-8)11(15)7-19-12(16)9-6-10(9)14(17)18/h8-10H,2-7H2,1H3
InChIKeyZCCXULCPSYBKSR-UHFFFAOYSA-N
MW270.29 g/mol
LogP0.45
Rot. Bonds4

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (PubChem CID 55998896) has the molecular formula C12H18N2O5 and a molecular weight of 270.29 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
PubChem CID55998896
Molecular FormulaC12H18N2O5
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])CC1
InChIInChI=1S/C12H18N2O5/c1-8-2-4-13(5-3-8)11(15)7-19-12(16)9-6-10(9)14(17)18/h8-10H,2-7H2,1H3
InChIKeyZCCXULCPSYBKSR-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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Related Compounds

cis-[2-[(4R,4aS,8aR)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 100909932
cis-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (1R,2S)-2-nitrocyclopropane-1-carboxylate
CID 100909934
2-aminooxy-1-(4-methylpiperidin-1-yl)ethanone
CID 83967675
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone
CID 16769494
2-(methoxymethoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 143192763
2-(2-amino-2-methylpropoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 82353212
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 55319161
2-hydroxy-1-(4-methylpiperidin-1-yl)ethanone;propane
CID 153363552
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2568118
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2646373
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124779
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 5020706

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate (CID 55998896) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is CC1CCN(C(=O)COC(=O)C2CC2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
The InChIKey is ZCCXULCPSYBKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-8-2-4-13(5-3-8)11(15)7-19-12(16)9-6-10(9)14(17)18/h8-10H,2-7H2,1H3.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate?
[2-(4-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-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate is sourced from PubChem (CID 55998896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).