propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate

C15H17ClFNO3 — CID 91722794

IUPACpropyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C15H17ClFNO3/c1-2-9-21-15(20)12-7-4-8-18(12)14(19)10-5-3-6-11(16)13(10)17/h3,5-6,12H,2,4,7-9H2,1H3
InChIKeyJDHDXZGGNRDKIM-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.04
Rot. Bonds4

About propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate

propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91722794) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91722794
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Namepropyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C15H17ClFNO3/c1-2-9-21-15(20)12-7-4-8-18(12)14(19)10-5-3-6-11(16)13(10)17/h3,5-6,12H,2,4,7-9H2,1H3
InChIKeyJDHDXZGGNRDKIM-UHFFFAOYSA-N
XLogP3.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91722794) is propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is JDHDXZGGNRDKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-2-9-21-15(20)12-7-4-8-18(12)14(19)10-5-3-6-11(16)13(10)17/h3,5-6,12H,2,4,7-9H2,1H3.
What are the key properties of propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 313.76 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91722794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).