1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one

C10H12F2N2O2 — CID 71247069

IUPAC1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one
SMILESO=C1CCCN1/C=C/C(=O)N1CC(F)(F)C1
InChIInChI=1S/C10H12F2N2O2/c11-10(12)6-14(7-10)9(16)3-5-13-4-1-2-8(13)15/h3,5H,1-2,4,6-7H2/b5-3+
InChIKeyCVLZSBWTUWFOIS-HWKANZROSA-N
MW230.21 g/mol
LogP0.60
Rot. Bonds2

About 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one

1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one (PubChem CID 71247069) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one
PubChem CID71247069
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one
SMILESO=C1CCCN1/C=C/C(=O)N1CC(F)(F)C1
InChIInChI=1S/C10H12F2N2O2/c11-10(12)6-14(7-10)9(16)3-5-13-4-1-2-8(13)15/h3,5H,1-2,4,6-7H2/b5-3+
InChIKeyCVLZSBWTUWFOIS-HWKANZROSA-N
XLogP0.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-oxobut-1-enyl]pyrrolidin-2-one
CID 131233341
1-[(Z)-2-iodoethenyl]pyrrolidin-2-one
CID 124586002
1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 122518119
acetic acid;1-(2-hydroperoxyethenyl)pyrrolidin-2-one
CID 173024590
1-[(E)-4,4,4-trifluorobut-1-enyl]pyrrolidin-2-one
CID 89021669
1-(2,2-dihydroxyethenyl)pyrrolidin-2-one
CID 175238388
1-penta-1,3-dienylpyrrolidin-2-one
CID 170549947
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 159874422
1-[(E)-but-2-enoyl]piperidin-2-one
CID 101396423
ethyl 2-(2-oxopyrrolidin-1-yl)ethenyl carbonate
CID 54519664
(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 175471750
1,1-dichloroethene;1-ethenylpyrrolidin-2-one
CID 19798230

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one (CID 71247069) is 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one is O=C1CCCN1/C=C/C(=O)N1CC(F)(F)C1.
What is the InChIKey of 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one?
The InChIKey is CVLZSBWTUWFOIS-HWKANZROSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c11-10(12)6-14(7-10)9(16)3-5-13-4-1-2-8(13)15/h3,5H,1-2,4,6-7H2/b5-3+.
What are the key properties of 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one?
1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one has a molecular weight of 230.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 71247069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).