methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C14H23N2O4+ — CID 153374953

IUPACmethyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(C(=O)N2CC[NH+](C)CC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H22N2O4/c1-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19-2/h9-12H,3-8H2,1-2H3/p+1/t9-,10+,11?,12?/m0/s1
InChIKeyXWGYRUJSUADGDX-DMOGRIERSA-O
MW283.35 g/mol
LogP-1.69
Rot. Bonds2

About methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 153374953) has the molecular formula C14H23N2O4+ and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID153374953
Molecular FormulaC14H23N2O4+
Molecular Weight283.35 g/mol
Exact Mass283.17
IUPAC Namemethyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(C(=O)N2CC[NH+](C)CC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C14H22N2O4/c1-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19-2/h9-12H,3-8H2,1-2H3/p+1/t9-,10+,11?,12?/m0/s1
InChIKeyXWGYRUJSUADGDX-DMOGRIERSA-O
XLogP-1.69
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-1.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 153374953) is methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C(C(=O)N2CC[NH+](C)CC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XWGYRUJSUADGDX-DMOGRIERSA-O. The full InChI is InChI=1S/C14H22N2O4/c1-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19-2/h9-12H,3-8H2,1-2H3/p+1/t9-,10+,11?,12?/m0/s1.
What are the key properties of methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 283.35 g/mol, XLogP of -1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 153374953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).