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

C12H18N2O4 — CID 58520546

IUPAC(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C(C(=O)N2CC[NH2+]CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H18N2O4/c15-11(14-5-3-13-4-6-14)9-7-1-2-8(18-7)10(9)12(16)17/h7-10,13H,1-6H2,(H,16,17)/t7-,8+,9?,10?/m1/s1
InChIKeyHMNZRTFPIMZOCU-XHHQTKHESA-N
MW254.29 g/mol
LogP-3.06
Rot. Bonds2

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

(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 58520546) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID58520546
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])C1C(C(=O)N2CC[NH2+]CC2)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C12H18N2O4/c15-11(14-5-3-13-4-6-14)9-7-1-2-8(18-7)10(9)12(16)17/h7-10,13H,1-6H2,(H,16,17)/t7-,8+,9?,10?/m1/s1
InChIKeyHMNZRTFPIMZOCU-XHHQTKHESA-N
XLogP-3.06
TPSA86.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-3.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 58520546) is (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])C1C(C(=O)N2CC[NH2+]CC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HMNZRTFPIMZOCU-XHHQTKHESA-N. The full InChI is InChI=1S/C12H18N2O4/c15-11(14-5-3-13-4-6-14)9-7-1-2-8(18-7)10(9)12(16)17/h7-10,13H,1-6H2,(H,16,17)/t7-,8+,9?,10?/m1/s1.
What are the key properties of (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of -3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 58520546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).