ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate

C17H20ClFN2O5 — CID 15589898

IUPACethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N2CCCC2C(=O)OCC)c(F)cc1Cl
InChIInChI=1S/C17H20ClFN2O5/c1-3-25-15(22)10-8-13(12(19)9-11(10)18)20-17(24)21-7-5-6-14(21)16(23)26-4-2/h8-9,14H,3-7H2,1-2H3,(H,20,24)
InChIKeyRNESJDXYFJITBB-UHFFFAOYSA-N
MW386.81 g/mol
LogP3.22
Rot. Bonds5

About ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate

ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 15589898) has the molecular formula C17H20ClFN2O5 and a molecular weight of 386.81 g/mol. Its IUPAC name is ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID15589898
Molecular FormulaC17H20ClFN2O5
Molecular Weight386.81 g/mol
Exact Mass386.10
IUPAC Nameethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)N2CCCC2C(=O)OCC)c(F)cc1Cl
InChIInChI=1S/C17H20ClFN2O5/c1-3-25-15(22)10-8-13(12(19)9-11(10)18)20-17(24)21-7-5-6-14(21)16(23)26-4-2/h8-9,14H,3-7H2,1-2H3,(H,20,24)
InChIKeyRNESJDXYFJITBB-UHFFFAOYSA-N
XLogP3.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(2-methoxycarbonylphenyl)carbamoyl]piperidine-2-carboxylate
CID 3362158
ethyl 1-(4-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 75925808
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
ethyl 2-chloro-5-(1,3-dioxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,2-a]pyridazin-2-yl)-4-fluorobenzoate
CID 13372501
ethyl 2-chloro-5-(1,3-dioxo-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazol-2-yl)-4-fluorobenzoate
CID 13372494
ethyl 2-chloro-5-[[2-(ethoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 72911921
dimethyl (E)-2-(4-chloro-5-ethoxycarbonyl-2-fluoroanilino)but-2-enedioate
CID 168570203
ethyl 1-(2,5-dichloropyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 114918292
ethyl 1-(3-chloro-2-fluorobenzoyl)piperidine-2-carboxylate
CID 80997011
methyl (2R)-1-[(2,4-difluorophenyl)carbamoyl]piperidine-2-carboxylate
CID 115536165
tert-butyl (2S)-1-[(2,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylate
CID 75382009
ethyl 2-chloro-4-fluoro-5-[2-(2-hydroxyiminocyclohexylidene)hydrazinyl]benzoate
CID 139685372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate (CID 15589898) is ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate is CCOC(=O)c1cc(NC(=O)N2CCCC2C(=O)OCC)c(F)cc1Cl.
What is the InChIKey of ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is RNESJDXYFJITBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN2O5/c1-3-25-15(22)10-8-13(12(19)9-11(10)18)20-17(24)21-7-5-6-14(21)16(23)26-4-2/h8-9,14H,3-7H2,1-2H3,(H,20,24).
What are the key properties of ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate?
ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 386.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chloro-5-ethoxycarbonyl-2-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15589898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).