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

C13H14N4O2 — CID 124892451

IUPAC(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC[C@H](n2nccn2)C1
InChIInChI=1S/C13H14N4O2/c18-13(4-3-12-2-1-9-19-12)16-8-5-11(10-16)17-14-6-7-15-17/h1-4,6-7,9,11H,5,8,10H2/b4-3+/t11-/m0/s1
InChIKeyRDIDCLBFXAQNAC-UFFNRZRYSA-N
MW258.28 g/mol
LogP1.36
Rot. Bonds3

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

(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 124892451) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID124892451
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CC[C@H](n2nccn2)C1
InChIInChI=1S/C13H14N4O2/c18-13(4-3-12-2-1-9-19-12)16-8-5-11(10-16)17-14-6-7-15-17/h1-4,6-7,9,11H,5,8,10H2/b4-3+/t11-/m0/s1
InChIKeyRDIDCLBFXAQNAC-UFFNRZRYSA-N
XLogP1.36
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892263
(E)-3-phenyl-1-[3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 121019054
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
3-[1-[3-(furan-2-yl)prop-2-enoyl]piperidin-4-yl]-5-methyl-1,3-oxazolidin-2-one
CID 3860372
2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 82234987
methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968036
(E)-3-(furan-2-yl)-1-[(3R)-3-pyridazin-3-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100620236
(E)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 121153311
(E)-3-(furan-2-yl)-1-[(3S)-3-pyrazin-2-yloxypyrrolidin-1-yl]prop-2-en-1-one
CID 100752927

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one (CID 124892451) is (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CC[C@H](n2nccn2)C1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is RDIDCLBFXAQNAC-UFFNRZRYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-13(4-3-12-2-1-9-19-12)16-8-5-11(10-16)17-14-6-7-15-17/h1-4,6-7,9,11H,5,8,10H2/b4-3+/t11-/m0/s1.
What are the key properties of (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 258.28 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 124892451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).