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

C14H15ClFNO3 — CID 81267665

IUPACethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H15ClFNO3/c1-2-20-14(19)11-7-4-8-17(11)13(18)9-5-3-6-10(15)12(9)16/h3,5-6,11H,2,4,7-8H2,1H3
InChIKeyUCUHTVIRBRTRDO-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.65
Rot. Bonds3

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

ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (PubChem CID 81267665) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
PubChem CID81267665
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Nameethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H15ClFNO3/c1-2-20-14(19)11-7-4-8-17(11)13(18)9-5-3-6-10(15)12(9)16/h3,5-6,11H,2,4,7-8H2,1H3
InChIKeyUCUHTVIRBRTRDO-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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5-Chloro-2-fluoro-N-[(oxolan-3-YL)methyl]-N-propylbenzamide
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Ethyl 1-(3-chloro-4-fluorobenzoyl)-3-methylpiperidine-3-carboxylate
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Ethyl 1-(3-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
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Ethyl 1-(2-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49792277
Ethyl 1-(3-chlorobenzoyl)-2-methylazetidine-2-carboxylate
CID 49792440
(S)-methyl 1-benzoylpyrrolidine-2-carboxylate
CID 2712215
Methyl 1-benzoylpyrrolidine-2-carboxylate
CID 338198
3-Chloro-N-(5,5-dimethyl-2-oxooxolan-3-yl)benzene-1-carboximidic acid
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CID 43410219

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate (CID 81267665) is ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)c1cccc(Cl)c1F.
What is the InChIKey of ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
The InChIKey is UCUHTVIRBRTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-2-20-14(19)11-7-4-8-17(11)13(18)9-5-3-6-10(15)12(9)16/h3,5-6,11H,2,4,7-8H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate?
ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate has a molecular weight of 299.73 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-fluorobenzoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 81267665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).