(1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C90H130N10O26-2 — CID 157326880

IUPAC(1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1.CCN1CCN(C(=O)C2C(C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1.COC(=O)C1C(C(=O)N2CCCCC2)[C@@H]2CC[C@H]1O2.C[NH+]1CCN(C(=O)C2C(C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1.O=C(O)C1C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]2CC[C@H]1O2.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H24N2O4.C17H26N2O6.C14H22N2O4.C14H21NO4.C13H20N2O4.C13H19NO4/c22-18(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;1-18-14(17)12-10-6-5-9(19-10)11(12)13(16)15-7-3-2-4-8-15;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/h1-5,14-17H,6-12H2,(H,23,24);10-13H,4-9H2,1-3H3,(H,21,22);9-12H,2-8H2,1H3,(H,18,19);9-12H,2-8H2,1H3;8-11H,2-7H2,1H3,(H,17,18);8-11H,1-7H2,(H,16,17)/p-2/t14-,15+,16?,17?;10-,11+,12?,13?;2*9-,10+,11?,12?;2*8-,9+,10?,11?/m000000/s1
InChIKeyMRCULEXOWDVSKL-CUWRGEMSSA-L
MW1768.07 g/mol
LogP-1.76
Rot. Bonds15

About (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

(1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 157326880) has the molecular formula C90H130N10O26-2 and a molecular weight of 1768.07 g/mol. Its IUPAC name is (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID157326880
Molecular FormulaC90H130N10O26-2
Molecular Weight1768.07 g/mol
Exact Mass1766.92
IUPAC Name(1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1.CCN1CCN(C(=O)C2C(C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1.COC(=O)C1C(C(=O)N2CCCCC2)[C@@H]2CC[C@H]1O2.C[NH+]1CCN(C(=O)C2C(C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1.O=C(O)C1C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]2CC[C@H]1O2.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C19H24N2O4.C17H26N2O6.C14H22N2O4.C14H21NO4.C13H20N2O4.C13H19NO4/c22-18(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;1-18-14(17)12-10-6-5-9(19-10)11(12)13(16)15-7-3-2-4-8-15;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/h1-5,14-17H,6-12H2,(H,23,24);10-13H,4-9H2,1-3H3,(H,21,22);9-12H,2-8H2,1H3,(H,18,19);9-12H,2-8H2,1H3;8-11H,2-7H2,1H3,(H,17,18);8-11H,1-7H2,(H,16,17)/p-2/t14-,15+,16?,17?;10-,11+,12?,13?;2*9-,10+,11?,12?;2*8-,9+,10?,11?/m000000/s1
InChIKeyMRCULEXOWDVSKL-CUWRGEMSSA-L
XLogP-1.76
TPSA438.99 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds15
Heavy Atoms126
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001768.07
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-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 (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 157326880) is (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2C(C(=O)O)[C@H]3CC[C@@H]2O3)CC1.CCN1CCN(C(=O)C2C(C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1.COC(=O)C1C(C(=O)N2CCCCC2)[C@@H]2CC[C@H]1O2.C[NH+]1CCN(C(=O)C2C(C(=O)[O-])[C@H]3CC[C@@H]2O3)CC1.O=C(O)C1C(C(=O)N2CCN(Cc3ccccc3)CC2)[C@@H]2CC[C@H]1O2.O=C([O-])C1C(C(=O)N2CCCCC2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is MRCULEXOWDVSKL-CUWRGEMSSA-L. The full InChI is InChI=1S/C19H24N2O4.C17H26N2O6.C14H22N2O4.C14H21NO4.C13H20N2O4.C13H19NO4/c22-18(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;1-18-14(17)12-10-6-5-9(19-10)11(12)13(16)15-7-3-2-4-8-15;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/h1-5,14-17H,6-12H2,(H,23,24);10-13H,4-9H2,1-3H3,(H,21,22);9-12H,2-8H2,1H3,(H,18,19);9-12H,2-8H2,1H3;8-11H,2-7H2,1H3,(H,17,18);8-11H,1-7H2,(H,16,17)/p-2/t14-,15+,16?,17?;10-,11+,12?,13?;2*9-,10+,11?,12?;2*8-,9+,10?,11?/m000000/s1.
What are the key properties of (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 1768.07 g/mol, XLogP of -1.76, 15 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(4-benzylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(4-ethylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methyl (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;(1R,4S)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 157326880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).