(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C21H26N2O4 — CID 124767591

About (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124767591) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 124767591
• Molecular Formula: C21H26N2O4
• Molecular Weight: 370.45 g/mol
• Exact Mass: 370.19
• IUPAC Name: (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@H]2CC[C@H]1O2
• InChI: InChI=1S/C21H26N2O4/c24-20(18-16-8-9-17(27-16)19(18)21(25)26)23-13-11-22(12-14-23)10-4-7-15-5-2-1-3-6-15/h1-7,16-19H,8-14H2,(H,25,26)/b7-4+/t16-,17-,18-,19-/m1/s1
• InChIKey: YGTSBWSWLUWAKN-QXTIRYKKSA-N
• XLogP: 1.72
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.45
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124767591) is (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@H]1[C@H](C(=O)N2CCN(C/C=C/c3ccccc3)CC2)[C@H]2CC[C@H]1O2.

What is the InChIKey of (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is YGTSBWSWLUWAKN-QXTIRYKKSA-N. The full InChI is InChI=1S/C21H26N2O4/c24-20(18-16-8-9-17(27-16)19(18)21(25)26)23-13-11-22(12-14-23)10-4-7-15-5-2-1-3-6-15/h1-7,16-19H,8-14H2,(H,25,26)/b7-4+/t16-,17-,18-,19-/m1/s1.

What are the key properties of (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?

(1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124767591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).