ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate

C21H27FN2O4 — CID 45220518

IUPACethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CN2CCCC2=O)C1
InChIInChI=1S/C21H27FN2O4/c1-2-28-20(27)21(13-16-7-3-4-8-17(16)22)10-6-12-24(15-21)19(26)14-23-11-5-9-18(23)25/h3-4,7-8H,2,5-6,9-15H2,1H3
InChIKeyPSUDGVFUKLUBMC-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.16
Rot. Bonds6

About ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate

ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate (PubChem CID 45220518) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
PubChem CID45220518
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nameethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CN2CCCC2=O)C1
InChIInChI=1S/C21H27FN2O4/c1-2-28-20(27)21(13-16-7-3-4-8-17(16)22)10-6-12-24(15-21)19(26)14-23-11-5-9-18(23)25/h3-4,7-8H,2,5-6,9-15H2,1H3
InChIKeyPSUDGVFUKLUBMC-UHFFFAOYSA-N
XLogP2.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate (CID 45220518) is ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccccc2F)CCCN(C(=O)CN2CCCC2=O)C1.
What is the InChIKey of ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate?
The InChIKey is PSUDGVFUKLUBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-2-28-20(27)21(13-16-7-3-4-8-17(16)22)10-6-12-24(15-21)19(26)14-23-11-5-9-18(23)25/h3-4,7-8H,2,5-6,9-15H2,1H3.
What are the key properties of ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate?
ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 45220518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).