(1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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

C44H56N4O10 — CID 161378641

About (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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 (PubChem CID 161378641) has the molecular formula C44H56N4O10 and a molecular weight of 800.95 g/mol. Its IUPAC name is (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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.

Molecular Properties

• Compound Name: (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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
• PubChem CID: 161378641
• Molecular Formula: C44H56N4O10
• Molecular Weight: 800.95 g/mol
• Exact Mass: 800.40
• IUPAC Name: (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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
• SMILES: COc1ccc(CCN2CCC(NC(=O)C3C(C(=O)O)[C@H]4C=C[C@@H]3O4)CC2)cc1.COc1ccc(CC[NH+]2CCC(NC(=O)C3C(C(=O)[O-])[C@H]4C=C[C@@H]3O4)CC2)cc1
• InChI: InChI=1S/2C22H28N2O5/c2*1-28-16-4-2-14(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/h2*2-7,15,17-20H,8-13H2,1H3,(H,23,25)(H,26,27)/t2*17-,18+,19?,20?/m00/s1
• InChIKey: VRKMCSKALPZIDH-WBCRXPSESA-N
• XLogP: 0.19
• TPSA: 180.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	800.95
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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?

The IUPAC name of (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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 (CID 161378641) is (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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.

What is the SMILES notation for (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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?

The canonical SMILES for (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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 is COc1ccc(CCN2CCC(NC(=O)C3C(C(=O)O)[C@H]4C=C[C@@H]3O4)CC2)cc1.COc1ccc(CC[NH+]2CCC(NC(=O)C3C(C(=O)[O-])[C@H]4C=C[C@@H]3O4)CC2)cc1.

What is the InChIKey of (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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?

The InChIKey is VRKMCSKALPZIDH-WBCRXPSESA-N. The full InChI is InChI=1S/2C22H28N2O5/c2*1-28-16-4-2-14(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/h2*2-7,15,17-20H,8-13H2,1H3,(H,23,25)(H,26,27)/t2*17-,18+,19?,20?/m00/s1.

What are the key properties of (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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 has a molecular weight of 800.95 g/mol, XLogP of 0.19, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S)-3-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-1-ium-4-yl]carbamoyl]-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 is sourced from PubChem (CID 161378641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).