3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide

C14H17F3N4O2 — CID 146142383

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CC(=O)N(CC(F)(F)F)C2)N=N1
InChIInChI=1S/C14H17F3N4O2/c1-2-3-5-13(19-20-13)6-4-11(22)18-10-7-12(23)21(8-10)9-14(15,16)17/h1,10H,3-9H2,(H,18,22)
InChIKeyDMRCPOBYUQIMFL-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.62
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide (PubChem CID 146142383) has the molecular formula C14H17F3N4O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
PubChem CID146142383
Molecular FormulaC14H17F3N4O2
Molecular Weight330.31 g/mol
Exact Mass330.13
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CC(=O)N(CC(F)(F)F)C2)N=N1
InChIInChI=1S/C14H17F3N4O2/c1-2-3-5-13(19-20-13)6-4-11(22)18-10-7-12(23)21(8-10)9-14(15,16)17/h1,10H,3-9H2,(H,18,22)
InChIKeyDMRCPOBYUQIMFL-UHFFFAOYSA-N
XLogP1.62
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide (CID 146142383) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide is C#CCCC1(CCC(=O)NC2CC(=O)N(CC(F)(F)F)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide?
The InChIKey is DMRCPOBYUQIMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O2/c1-2-3-5-13(19-20-13)6-4-11(22)18-10-7-12(23)21(8-10)9-14(15,16)17/h1,10H,3-9H2,(H,18,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide has a molecular weight of 330.31 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 146142383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).