(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid

C16H19NO3 — CID 83959554

IUPAC(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H19NO3/c1-2-12(11-15(18)19)13-5-7-14(8-6-13)16(20)17-9-3-4-10-17/h5-8,11H,2-4,9-10H2,1H3,(H,18,19)/b12-11+
InChIKeyIOGPNFLSJFMYEA-VAWYXSNFSA-N
MW273.33 g/mol
LogP2.80
Rot. Bonds4

About (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid

(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid (PubChem CID 83959554) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
PubChem CID83959554
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
SMILESCC/C(=C\C(=O)O)c1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C16H19NO3/c1-2-12(11-15(18)19)13-5-7-14(8-6-13)16(20)17-9-3-4-10-17/h5-8,11H,2-4,9-10H2,1H3,(H,18,19)/b12-11+
InChIKeyIOGPNFLSJFMYEA-VAWYXSNFSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic 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

4-[(E)-1-carboxybut-1-en-2-yl]benzoic acid
CID 83959454
(E)-3-phenyl-1-pyrrolidin-1-ylpent-2-en-1-one
CID 110297176
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
[4-(azepane-1-carbonyl)phenyl] propanoate
CID 2994774
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(E)-3-(3-bromo-4-ethylphenyl)pent-2-enoic acid
CID 83949804
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid?
The IUPAC name of (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid (CID 83959554) is (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid?
The canonical SMILES for (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid is CC/C(=C\C(=O)O)c1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid?
The InChIKey is IOGPNFLSJFMYEA-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-12(11-15(18)19)13-5-7-14(8-6-13)16(20)17-9-3-4-10-17/h5-8,11H,2-4,9-10H2,1H3,(H,18,19)/b12-11+.
What are the key properties of (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid?
(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid is sourced from PubChem (CID 83959554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).