1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

C14H14ClNO3 — CID 43239448

IUPAC1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H14ClNO3/c15-11-5-2-1-4-10(11)7-8-13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,7-8,12H,3,6,9H2,(H,18,19)/b8-7+
InChIKeyXISTYQVFLSIZQX-BQYQJAHWSA-N
MW279.72 g/mol
LogP2.43
Rot. Bonds3

About 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid

1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (PubChem CID 43239448) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
PubChem CID43239448
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C14H14ClNO3/c15-11-5-2-1-4-10(11)7-8-13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,7-8,12H,3,6,9H2,(H,18,19)/b8-7+
InChIKeyXISTYQVFLSIZQX-BQYQJAHWSA-N
XLogP2.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-(2-chlorophenyl)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-bromophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43239931
(2R)-1-[3-(2,5-dichlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 79035391
(2S)-1-[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92924484
(E)-1-[2-[(E)-N-anilino-C-methylcarbonimidoyl]piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 134880170
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
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
(E)-3-(2-chlorophenyl)-1-[(3S)-3-methylpiperidin-1-yl]prop-2-en-1-one
CID 880034
3-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)prop-2-en-1-one
CID 2891510
1-(3-thiophen-2-ylprop-2-enoyl)azepane-2-carboxylic acid
CID 77047168

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid (CID 43239448) is 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XISTYQVFLSIZQX-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14ClNO3/c15-11-5-2-1-4-10(11)7-8-13(17)16-9-3-6-12(16)14(18)19/h1-2,4-5,7-8,12H,3,6,9H2,(H,18,19)/b8-7+.
What are the key properties of 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid?
1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.72 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43239448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).