(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

C15H16N4O — CID 124892263

IUPAC(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@H](n2nccn2)C1
InChIInChI=1S/C15H16N4O/c20-15(7-6-13-4-2-1-3-5-13)18-11-8-14(12-18)19-16-9-10-17-19/h1-7,9-10,14H,8,11-12H2/b7-6+/t14-/m0/s1
InChIKeyORWHBMKXGCWAAP-UZYOAWRESA-N
MW268.32 g/mol
LogP1.76
Rot. Bonds3

About (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one

(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 124892263) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID124892263
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CC[C@H](n2nccn2)C1
InChIInChI=1S/C15H16N4O/c20-15(7-6-13-4-2-1-3-5-13)18-11-8-14(12-18)19-16-9-10-17-19/h1-7,9-10,14H,8,11-12H2/b7-6+/t14-/m0/s1
InChIKeyORWHBMKXGCWAAP-UZYOAWRESA-N
XLogP1.76
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 121019054
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
3-[1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 171139182
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
2-[1-[(E)-2-phenylethenyl]sulfonylpyrrolidin-3-yl]triazole
CID 121178824
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-3-(3,4-dimethoxyphenyl)-1-[4-(triazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 121164952
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 124892263) is (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CC[C@H](n2nccn2)C1.
What is the InChIKey of (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ORWHBMKXGCWAAP-UZYOAWRESA-N. The full InChI is InChI=1S/C15H16N4O/c20-15(7-6-13-4-2-1-3-5-13)18-11-8-14(12-18)19-16-9-10-17-19/h1-7,9-10,14H,8,11-12H2/b7-6+/t14-/m0/s1.
What are the key properties of (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 268.32 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 124892263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).