(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C14H13ClFNO3 — CID 92924484

IUPAC(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFNO3/c15-10-3-1-4-11(16)9(10)6-7-13(18)17-8-2-5-12(17)14(19)20/h1,3-4,6-7,12H,2,5,8H2,(H,19,20)/b7-6+/t12-/m0/s1
InChIKeyXJLZGYOIIQEIMU-SYTKJHMZSA-N
MW297.71 g/mol
LogP2.57
Rot. Bonds3

About (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 92924484) has the molecular formula C14H13ClFNO3 and a molecular weight of 297.71 g/mol. Its IUPAC name is (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID92924484
Molecular FormulaC14H13ClFNO3
Molecular Weight297.71 g/mol
Exact Mass297.06
IUPAC Name(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)/C=C/c1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFNO3/c15-10-3-1-4-11(16)9(10)6-7-13(18)17-8-2-5-12(17)14(19)20/h1,3-4,6-7,12H,2,5,8H2,(H,19,20)/b7-6+/t12-/m0/s1
InChIKeyXJLZGYOIIQEIMU-SYTKJHMZSA-N
XLogP2.57
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid 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

(2S)-1-[(E)-3-(2-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92919828
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43239448
3-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359567
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
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
3-(2-chloro-6-fluorophenyl)-1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]prop-2-en-1-one
CID 79403582
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 126778667
1-[3-(2,6-difluorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126784688

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 92924484) is (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)/C=C/c1c(F)cccc1Cl.
What is the InChIKey of (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XJLZGYOIIQEIMU-SYTKJHMZSA-N. The full InChI is InChI=1S/C14H13ClFNO3/c15-10-3-1-4-11(16)9(10)6-7-13(18)17-8-2-5-12(17)14(19)20/h1,3-4,6-7,12H,2,5,8H2,(H,19,20)/b7-6+/t12-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 297.71 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 92924484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).