methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate

C13H13ClFNO3 — CID 112733669

IUPACmethyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO3/c1-19-13(18)8-4-5-16(7-8)12(17)10-3-2-9(15)6-11(10)14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyLTKJODBRLWJSEV-UHFFFAOYSA-N
MW285.70 g/mol
LogP2.11
Rot. Bonds2

About methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate

methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate (PubChem CID 112733669) has the molecular formula C13H13ClFNO3 and a molecular weight of 285.70 g/mol. Its IUPAC name is methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
PubChem CID112733669
Molecular FormulaC13H13ClFNO3
Molecular Weight285.70 g/mol
Exact Mass285.06
IUPAC Namemethyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2ccc(F)cc2Cl)C1
InChIInChI=1S/C13H13ClFNO3/c1-19-13(18)8-4-5-16(7-8)12(17)10-3-2-9(15)6-11(10)14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyLTKJODBRLWJSEV-UHFFFAOYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.70
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-(2,4-dichlorobenzoyl)piperidine-3-carboxylate
CID 78919345
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
methyl 2-[(3R)-1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99982058
methyl 1-(2,3-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 113226241
(2-chloro-4-fluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 55173736
4-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91910199
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
(2-chloro-4-fluorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428671
[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51329356
(2-chloro-4-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638995

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate (CID 112733669) is methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(C(=O)c2ccc(F)cc2Cl)C1.
What is the InChIKey of methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate?
The InChIKey is LTKJODBRLWJSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3/c1-19-13(18)8-4-5-16(7-8)12(17)10-3-2-9(15)6-11(10)14/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate?
methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate has a molecular weight of 285.70 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-chloro-4-fluorobenzoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 112733669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).