ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate

C19H23F2N3O4 — CID 113192400

IUPACethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C19H23F2N3O4/c1-2-28-19(27)23-7-5-13(6-8-23)22-18(26)12-9-17(25)24(11-12)14-3-4-15(20)16(21)10-14/h3-4,10,12-13H,2,5-9,11H2,1H3,(H,22,26)
InChIKeyFAGBUOYGCQESSZ-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.05
Rot. Bonds4

About ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 113192400) has the molecular formula C19H23F2N3O4 and a molecular weight of 395.41 g/mol. Its IUPAC name is ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID113192400
Molecular FormulaC19H23F2N3O4
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Nameethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C19H23F2N3O4/c1-2-28-19(27)23-7-5-13(6-8-23)22-18(26)12-9-17(25)24(11-12)14-3-4-15(20)16(21)10-14/h3-4,10,12-13H,2,5-9,11H2,1H3,(H,22,26)
InChIKeyFAGBUOYGCQESSZ-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 47051761
ethyl 4-[[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 55575078
ethyl 4-[[1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 113185977
ethyl 4-[[1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 113186096
ethyl 4-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 46581539
ethyl 4-[[2-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 46607746
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
1-(3-chlorophenyl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 42953107
(3S)-N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 52785744
ethyl (3R)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075857
ethyl 1-(3-fluoro-4-piperidin-1-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50879603
(3R)-1-(2,3-dihydro-1H-inden-5-yl)-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 94149551

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 113192400) is ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C2CC(=O)N(c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is FAGBUOYGCQESSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O4/c1-2-28-19(27)23-7-5-13(6-8-23)22-18(26)12-9-17(25)24(11-12)14-3-4-15(20)16(21)10-14/h3-4,10,12-13H,2,5-9,11H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113192400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).