(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

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

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Related Compounds

(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 45101432
(1R,2R,3S,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18558123
sodium;hydride;7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 155803776
(1S,2R,3R,4R)-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11865349
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952
(1S,2R,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11881272
(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 7122354
(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid
CID 88529177
(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11888473
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153374953

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).