3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid

C15H16ClNO4 — CID 167718262

IUPAC3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CCC(C(=O)O)(c2ccccc2Cl)C1
InChIInChI=1S/C15H16ClNO4/c1-2-9-21-14(20)17-8-7-15(10-17,13(18)19)11-5-3-4-6-12(11)16/h2-6H,1,7-10H2,(H,18,19)
InChIKeyFPXGRRPIIHRMON-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.69
Rot. Bonds4

About 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid

3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 167718262) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID167718262
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CCC(C(=O)O)(c2ccccc2Cl)C1
InChIInChI=1S/C15H16ClNO4/c1-2-9-21-14(20)17-8-7-15(10-17,13(18)19)11-5-3-4-6-12(11)16/h2-6H,1,7-10H2,(H,18,19)
InChIKeyFPXGRRPIIHRMON-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid (CID 167718262) is 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid is C=CCOC(=O)N1CCC(C(=O)O)(c2ccccc2Cl)C1.
What is the InChIKey of 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is FPXGRRPIIHRMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-2-9-21-14(20)17-8-7-15(10-17,13(18)19)11-5-3-4-6-12(11)16/h2-6H,1,7-10H2,(H,18,19).
What are the key properties of 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid?
3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 309.75 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-prop-2-enoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167718262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).