1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one

C13H15FN2O — CID 126771868

IUPAC1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESNC1CCN(C(=O)C=Cc2ccccc2F)C1
InChIInChI=1S/C13H15FN2O/c14-12-4-2-1-3-10(12)5-6-13(17)16-8-7-11(15)9-16/h1-6,11H,7-9,15H2
InChIKeyNWZZWBLDDQTWSM-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.40
Rot. Bonds2

About 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one

1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one (PubChem CID 126771868) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
PubChem CID126771868
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
SMILESNC1CCN(C(=O)C=Cc2ccccc2F)C1
InChIInChI=1S/C13H15FN2O/c14-12-4-2-1-3-10(12)5-6-13(17)16-8-7-11(15)9-16/h1-6,11H,7-9,15H2
InChIKeyNWZZWBLDDQTWSM-UHFFFAOYSA-N
XLogP1.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-aminoazetidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 121200505
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859
(E)-3-(2-fluorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878339
1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091913
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 81468865
4-[3-(2-fluorophenyl)prop-2-enoyl]morpholine-2-carboxylic acid
CID 76918600
(E)-1-(4-aminopiperidin-1-yl)-3-naphthalen-1-ylprop-2-en-1-one
CID 92921074
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 126781123
(E)-3-(2-fluorophenyl)-1-(1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 122332156

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one (CID 126771868) is 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one is NC1CCN(C(=O)C=Cc2ccccc2F)C1.
What is the InChIKey of 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
The InChIKey is NWZZWBLDDQTWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-12-4-2-1-3-10(12)5-6-13(17)16-8-7-11(15)9-16/h1-6,11H,7-9,15H2.
What are the key properties of 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one?
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one has a molecular weight of 234.27 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 126771868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).