ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate

C20H23FN2O3 — CID 53147953

IUPACethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O3/c1-2-26-20(25)15-9-12-22(13-10-15)19(24)14-18-4-3-11-23(18)17-7-5-16(21)6-8-17/h3-8,11,15H,2,9-10,12-14H2,1H3
InChIKeyTWOYMPLXYWKGLJ-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.96
Rot. Bonds5

About ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate (PubChem CID 53147953) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate
PubChem CID53147953
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Nameethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2O3/c1-2-26-20(25)15-9-12-22(13-10-15)19(24)14-18-4-3-11-23(18)17-7-5-16(21)6-8-17/h3-8,11,15H,2,9-10,12-14H2,1H3
InChIKeyTWOYMPLXYWKGLJ-UHFFFAOYSA-N
XLogP2.96
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate (CID 53147953) is ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is TWOYMPLXYWKGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-2-26-20(25)15-9-12-22(13-10-15)19(24)14-18-4-3-11-23(18)17-7-5-16(21)6-8-17/h3-8,11,15H,2,9-10,12-14H2,1H3.
What are the key properties of ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 358.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[1-(4-fluorophenyl)pyrrol-2-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 53147953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).