3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one

C13H13ClFNO3 — CID 79403582

IUPAC3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13ClFNO3/c14-9-2-1-3-10(15)8(9)4-5-13(19)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2/t11-,12+
InChIKeyHGAPBDDLSPKTMC-TXEJJXNPSA-N
MW285.70 g/mol
LogP1.06
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one

3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 79403582) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID79403582
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1c(F)cccc1Cl)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C13H13ClFNO3/c14-9-2-1-3-10(15)8(9)4-5-13(19)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2/t11-,12+
InChIKeyHGAPBDDLSPKTMC-TXEJJXNPSA-N
XLogP1.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
3-(2-chloro-6-fluorophenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 3638311
(E)-3-(2-chloro-6-fluorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115775080
(E)-3-(2-chloro-6-fluorophenyl)-1-[4-(4-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 1313172
1-[3-(2,6-dichlorophenyl)prop-2-enoyl]azetidine-3-carboxylic acid
CID 77034589
3-(2-chloro-6-fluorophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 76952471
(E)-3-(2,3-dichlorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671313
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
3-(2,6-dichlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79028351
(E)-3-(3-chloro-4-fluorophenyl)-1-(3,4-dihydroxypyrrolidin-1-yl)prop-2-en-1-one
CID 106671326
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359567

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one (CID 79403582) is 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1c(F)cccc1Cl)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HGAPBDDLSPKTMC-TXEJJXNPSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c14-9-2-1-3-10(15)8(9)4-5-13(19)16-6-11(17)12(18)7-16/h1-5,11-12,17-18H,6-7H2/t11-,12+.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one?
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 285.70 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 79403582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).