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

C20H27ClFNO3 — CID 91736140

IUPACoctyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C20H27ClFNO3/c1-2-3-4-5-6-7-14-26-20(25)17-12-9-13-23(17)19(24)15-10-8-11-16(21)18(15)22/h8,10-11,17H,2-7,9,12-14H2,1H3
InChIKeyAGPAJLAJEAGEBW-UHFFFAOYSA-N
MW383.89 g/mol
LogP4.99
Rot. Bonds9

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

octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 91736140) has the molecular formula C20H27ClFNO3 and a molecular weight of 383.89 g/mol. Its IUPAC name is octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID91736140
Molecular FormulaC20H27ClFNO3
Molecular Weight383.89 g/mol
Exact Mass383.17
IUPAC Nameoctyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C20H27ClFNO3/c1-2-3-4-5-6-7-14-26-20(25)17-12-9-13-23(17)19(24)15-10-8-11-16(21)18(15)22/h8,10-11,17H,2-7,9,12-14H2,1H3
InChIKeyAGPAJLAJEAGEBW-UHFFFAOYSA-N
XLogP4.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.89
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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
5-(2-Chloro-6-fluorobenzoyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
CID 71790470

Frequently Asked Questions

What is the IUPAC name of octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 91736140) is octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCCCCCCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is AGPAJLAJEAGEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFNO3/c1-2-3-4-5-6-7-14-26-20(25)17-12-9-13-23(17)19(24)15-10-8-11-16(21)18(15)22/h8,10-11,17H,2-7,9,12-14H2,1H3.
What are the key properties of octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 383.89 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91736140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).