ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate

C21H25FN2O3 — CID 91123921

IUPACethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC2(C(=O)c3ccc(F)cc3)C=CC=N2)C1
InChIInChI=1S/C21H25FN2O3/c1-2-27-20(26)17-5-3-13-24(15-17)14-11-21(10-4-12-23-21)19(25)16-6-8-18(22)9-7-16/h4,6-10,12,17H,2-3,5,11,13-15H2,1H3
InChIKeyFZNDBQPQDMAOEG-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.05
Rot. Bonds7

About ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate

ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate (PubChem CID 91123921) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate
PubChem CID91123921
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Nameethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CCC2(C(=O)c3ccc(F)cc3)C=CC=N2)C1
InChIInChI=1S/C21H25FN2O3/c1-2-27-20(26)17-5-3-13-24(15-17)14-11-21(10-4-12-23-21)19(25)16-6-8-18(22)9-7-16/h4,6-10,12,17H,2-3,5,11,13-15H2,1H3
InChIKeyFZNDBQPQDMAOEG-UHFFFAOYSA-N
XLogP3.05
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate;hydrochloride
CID 139817250
2,3-dihydroxybutanedioic acid;ethyl (3R)-1-[3-[2,2-bis(4-fluorophenyl)ethenoxy]propyl]piperidine-3-carboxylate
CID 70230542
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3R)-1-[(4-fluoro-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 103885835
ethyl (3S)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763740
ethyl (3R)-1-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763743
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl (3R)-1-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 8533086
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate (CID 91123921) is ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CCC2(C(=O)c3ccc(F)cc3)C=CC=N2)C1.
What is the InChIKey of ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate?
The InChIKey is FZNDBQPQDMAOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-2-27-20(26)17-5-3-13-24(15-17)14-11-21(10-4-12-23-21)19(25)16-6-8-18(22)9-7-16/h4,6-10,12,17H,2-3,5,11,13-15H2,1H3.
What are the key properties of ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate?
ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate has a molecular weight of 372.44 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-fluorobenzoyl)pyrrol-2-yl]ethyl]piperidine-3-carboxylate is sourced from PubChem (CID 91123921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).