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

C19H25ClFNO3 — CID 91736139

IUPACheptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C19H25ClFNO3/c1-2-3-4-5-6-13-25-19(24)16-11-8-12-22(16)18(23)14-9-7-10-15(20)17(14)21/h7,9-10,16H,2-6,8,11-13H2,1H3
InChIKeyJLCXLKLIQISREU-UHFFFAOYSA-N
MW369.86 g/mol
LogP4.60
Rot. Bonds8

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

heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91736139) has the molecular formula C19H25ClFNO3 and a molecular weight of 369.86 g/mol. Its IUPAC name is heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameheptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91736139
Molecular FormulaC19H25ClFNO3
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC Nameheptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C19H25ClFNO3/c1-2-3-4-5-6-13-25-19(24)16-11-8-12-22(16)18(23)14-9-7-10-15(20)17(14)21/h7,9-10,16H,2-6,8,11-13H2,1H3
InChIKeyJLCXLKLIQISREU-UHFFFAOYSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze heptyl 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

Related Compounds

l-Proline, N-(4-fluorobenzoyl)-, methyl ester
CID 531399
Ethyl 1-(3-chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
CID 46942516
Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 46942996
Ethyl 1-(3-chlorobenzoyl)-2-methylpiperidine-2-carboxylate
CID 46944032
Ethyl 1-(2-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49792277
Ethyl 1-(3-chlorobenzoyl)-2-methylazetidine-2-carboxylate
CID 49792440
Methyl 1-(4-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 43410219
Ethyl 1-(3-chloro-4-fluorobenzoyl)azepane-4-carboxylate
CID 46942756
Ethyl 1-(3-chloro-4-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49778164
Ethyl 1-(2,6-difluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49786730
Ethyl 1-(3-chloro-4-fluorobenzoyl)-2-methylazetidine-2-carboxylate
CID 49790875
Ethyl 1-(5-fluoro-2-methylbenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49791383

Frequently Asked Questions

What is the IUPAC name of heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91736139) is heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is JLCXLKLIQISREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO3/c1-2-3-4-5-6-13-25-19(24)16-11-8-12-22(16)18(23)14-9-7-10-15(20)17(14)21/h7,9-10,16H,2-6,8,11-13H2,1H3.
What are the key properties of heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 369.86 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91736139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).