(1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

C98H128N11O27- — CID 158826147

About (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate

(1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 158826147) has the molecular formula C98H128N11O27- and a molecular weight of 1892.15 g/mol. Its IUPAC name is (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 158826147
• Molecular Formula: C98H128N11O27-
• Molecular Weight: 1892.15 g/mol
• Exact Mass: 1890.90
• IUPAC Name: (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C2C(C(=O)O)[C@H]3C=C[C@@H]2O3)CC1.CC[NH+]1CCN(C(=O)C2C(C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1.COc1ccc(CCN2CCC(NC(=O)C3C(C(=O)O)[C@H]4C=C[C@@H]3O4)CC2)cc1.C[NH+]1CCN(C(=O)C2C(C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2.O=C([O-])C1C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]2C=C[C@H]1O2
• InChI: InChI=1S/C22H28N2O5.C19H22N2O4.C17H24N2O6.C14H20N2O4.C13H18N2O4.C13H17NO4/c1-28-16-4-2-14(3-5-16)8-11-24-12-9-15(10-13-24)23-21(25)19-17-6-7-18(29-17)20(19)22(26)27;22-18(16-14-6-7-15(25-14)17(16)19(23)24)21-10-8-20(9-11-21)12-13-4-2-1-3-5-13;1-17(2,3)25-16(23)19-8-6-18(7-9-19)14(20)12-10-4-5-11(24-10)13(12)15(21)22;1-2-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19;1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18;15-12(14-6-2-1-3-7-14)10-8-4-5-9(18-8)11(10)13(16)17/h2-7,15,17-20H,8-13H2,1H3,(H,23,25)(H,26,27);1-7,14-17H,8-12H2,(H,23,24);4-5,10-13H,6-9H2,1-3H3,(H,21,22);3-4,9-12H,2,5-8H2,1H3,(H,18,19);2-3,8-11H,4-7H2,1H3,(H,17,18);4-5,8-11H,1-3,6-7H2,(H,16,17)/p-1/t17-,18+,19?,20?;14-,15+,16?,17?;10-,11+,12?,13?;9-,10+,11?,12?;2*8-,9+,10?,11?/m000000/s1
• InChIKey: IWMCYNSATXYMTL-XWURWXBDSA-M
• XLogP: -6.54
• TPSA: 476.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 20
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1892.15
LogP ≤ 5	-6.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 158826147) is (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2C(C(=O)O)[C@H]3C=C[C@@H]2O3)CC1.CC[NH+]1CCN(C(=O)C2C(C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1.COc1ccc(CCN2CCC(NC(=O)C3C(C(=O)O)[C@H]4C=C[C@@H]3O4)CC2)cc1.C[NH+]1CCN(C(=O)C2C(C(=O)[O-])[C@H]3C=C[C@@H]2O3)CC1.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2.O=C([O-])C1C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]2C=C[C@H]1O2.

What is the InChIKey of (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is IWMCYNSATXYMTL-XWURWXBDSA-M. The full InChI is InChI=1S/C22H28N2O5.C19H22N2O4.C17H24N2O6.C14H20N2O4.C13H18N2O4.C13H17NO4/c1-28-16-4-2-14(3-5-16)8-11-24-12-9-15(10-13-24)23-21(25)19-17-6-7-18(29-17)20(19)22(26)27;22-18(16-14-6-7-15(25-14)17(16)19(23)24)21-10-8-20(9-11-21)12-13-4-2-1-3-5-13;1-17(2,3)25-16(23)19-8-6-18(7-9-19)14(20)12-10-4-5-11(24-10)13(12)15(21)22;1-2-15-5-7-16(8-6-15)13(17)11-9-3-4-10(20-9)12(11)14(18)19;1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18;15-12(14-6-2-1-3-7-14)10-8-4-5-9(18-8)11(10)13(16)17/h2-7,15,17-20H,8-13H2,1H3,(H,23,25)(H,26,27);1-7,14-17H,8-12H2,(H,23,24);4-5,10-13H,6-9H2,1-3H3,(H,21,22);3-4,9-12H,2,5-8H2,1H3,(H,18,19);2-3,8-11H,4-7H2,1H3,(H,17,18);4-5,8-11H,1-3,6-7H2,(H,16,17)/p-1/t17-,18+,19?,20?;14-,15+,16?,17?;10-,11+,12?,13?;9-,10+,11?,12?;2*8-,9+,10?,11?/m000000/s1.

What are the key properties of (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate?

(1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 1892.15 g/mol, XLogP of -6.54, 20 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-3-(4-benzylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-(4-ethylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 158826147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).