ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate

C21H27FN2O4 — CID 45189668

IUPACethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)CC2CCC(=O)N2)CC1
InChIInChI=1S/C21H27FN2O4/c1-2-28-20(27)21(14-15-4-3-5-16(22)12-15)8-10-24(11-9-21)19(26)13-17-6-7-18(25)23-17/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,23,25)
InChIKeyBSFJSJQAMODIDU-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.21
Rot. Bonds6

About ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate

ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate (PubChem CID 45189668) has the molecular formula C21H27FN2O4 and a molecular weight of 390.46 g/mol. Its IUPAC name is ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate
PubChem CID45189668
Molecular FormulaC21H27FN2O4
Molecular Weight390.46 g/mol
Exact Mass390.20
IUPAC Nameethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)CC2CCC(=O)N2)CC1
InChIInChI=1S/C21H27FN2O4/c1-2-28-20(27)21(14-15-4-3-5-16(22)12-15)8-10-24(11-9-21)19(26)13-17-6-7-18(25)23-17/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,23,25)
InChIKeyBSFJSJQAMODIDU-UHFFFAOYSA-N
XLogP2.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate (CID 45189668) is ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1(Cc2cccc(F)c2)CCN(C(=O)CC2CCC(=O)N2)CC1.
What is the InChIKey of ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is BSFJSJQAMODIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4/c1-2-28-20(27)21(14-15-4-3-5-16(22)12-15)8-10-24(11-9-21)19(26)13-17-6-7-18(25)23-17/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,23,25).
What are the key properties of ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate?
ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 45189668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).