(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C21H26N2O4 — CID 7122354

IUPAC(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@H]2CC[C@@H]1O2
InChIInChI=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
InChIKeyYGTSBWSWLUWAKN-SGESZLJQSA-N
MW370.45 g/mol
LogP-1.03
Rot. Bonds5

About (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 7122354) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID7122354
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@H]2CC[C@@H]1O2
InChIInChI=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
InChIKeyYGTSBWSWLUWAKN-SGESZLJQSA-N
XLogP-1.03
TPSA74.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 5-1.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
(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
(1-methylsulfonylpiperidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 7248366
(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 45101432
N-cyclohexyl-4-(3-phenylprop-2-enyl)piperazin-4-ium-1-carboxamide
CID 3564830
N-(1-adamantyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
CID 7122454
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
(6-chloro-3-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone
CID 2095198
1,3-benzothiazol-2-ylmethyl-methyl-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8803553
(3-chlorophenyl)-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]methanone
CID 3562868
(2S)-2-phenoxy-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propan-1-one
CID 7372101
3-(5-methylfuran-2-yl)-1-[4-(3-phenylprop-2-enyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 4744598

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (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) is (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@H]1[C@@H](C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YGTSBWSWLUWAKN-SGESZLJQSA-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 (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 370.45 g/mol, XLogP of -1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 7122354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).