1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one

C14H17FN2O — CID 91943349

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESCC(=Cc1ccc(F)cc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C14H17FN2O/c1-10(8-11-2-4-12(15)5-3-11)14(18)17-7-6-13(16)9-17/h2-5,8,13H,6-7,9,16H2,1H3/t13-/m1/s1
InChIKeyLOGZRUJGUSCLPH-CYBMUJFWSA-N
MW248.30 g/mol
LogP1.79
Rot. Bonds2

About 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one

1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one (PubChem CID 91943349) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one
PubChem CID91943349
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one
SMILESCC(=Cc1ccc(F)cc1)C(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C14H17FN2O/c1-10(8-11-2-4-12(15)5-3-11)14(18)17-7-6-13(16)9-17/h2-5,8,13H,6-7,9,16H2,1H3/t13-/m1/s1
InChIKeyLOGZRUJGUSCLPH-CYBMUJFWSA-N
XLogP1.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.79
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

1-[(Z)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid
CID 86782489
1-cyclopropyl-4-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperazine-2-carbonitrile
CID 132965549
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
5-cyclohexyl-1-[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]piperidine-3-carboxylic acid;ethane
CID 170620272
N-[[4-[3-(4-fluorophenyl)-2-methylprop-2-enoyl]morpholin-2-yl]methyl]acetamide
CID 91943104
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
3-amino-N-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 62068743
(Z)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 889084
3-(4-fluorophenyl)-2-methyl-1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 71862195
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 119409516
1-(3-aminopyrrolidin-1-yl)-3-(3-fluorophenyl)but-2-en-1-one
CID 126772035
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one (CID 91943349) is 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one is CC(=Cc1ccc(F)cc1)C(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one?
The InChIKey is LOGZRUJGUSCLPH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-10(8-11-2-4-12(15)5-3-11)14(18)17-7-6-13(16)9-17/h2-5,8,13H,6-7,9,16H2,1H3/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one?
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one has a molecular weight of 248.30 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-3-(4-fluorophenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 91943349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).