(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

C18H19N3O2 — CID 155506731

IUPAC(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C18H19N3O2/c22-17-13-21(12-15(17)10-16-11-19-8-9-20-16)18(23)7-6-14-4-2-1-3-5-14/h1-9,11,15,17,22H,10,12-13H2/b7-6+/t15-,17-/m1/s1
InChIKeyASYKKKCEPMYQBK-RUBBHVMPSA-N
MW309.37 g/mol
LogP1.55
Rot. Bonds4

About (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 155506731) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID155506731
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1
InChIInChI=1S/C18H19N3O2/c22-17-13-21(12-15(17)10-16-11-19-8-9-20-16)18(23)7-6-14-4-2-1-3-5-14/h1-9,11,15,17,22H,10,12-13H2/b7-6+/t15-,17-/m1/s1
InChIKeyASYKKKCEPMYQBK-RUBBHVMPSA-N
XLogP1.55
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one (CID 155506731) is (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1C[C@@H](Cc2cnccn2)[C@H](O)C1.
What is the InChIKey of (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ASYKKKCEPMYQBK-RUBBHVMPSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-17-13-21(12-15(17)10-16-11-19-8-9-20-16)18(23)7-6-14-4-2-1-3-5-14/h1-9,11,15,17,22H,10,12-13H2/b7-6+/t15-,17-/m1/s1.
What are the key properties of (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 309.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 155506731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).