ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate

C21H30FN3O3 — CID 45186171

IUPACethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)CCC2CCNCc2ccccc2F)CC1
InChIInChI=1S/C21H30FN3O3/c1-2-28-21(27)24-13-10-18(11-14-24)25-17(7-8-20(25)26)9-12-23-15-16-5-3-4-6-19(16)22/h3-6,17-18,23H,2,7-15H2,1H3
InChIKeyDCQFTVNEDAXZBC-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.92
Rot. Bonds7

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

ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 45186171) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID45186171
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Nameethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)CCC2CCNCc2ccccc2F)CC1
InChIInChI=1S/C21H30FN3O3/c1-2-28-21(27)24-13-10-18(11-14-24)25-17(7-8-20(25)26)9-12-23-15-16-5-3-4-6-19(16)22/h3-6,17-18,23H,2,7-15H2,1H3
InChIKeyDCQFTVNEDAXZBC-UHFFFAOYSA-N
XLogP2.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate (CID 45186171) is ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)CCC2CCNCc2ccccc2F)CC1.
What is the InChIKey of ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DCQFTVNEDAXZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-2-28-21(27)24-13-10-18(11-14-24)25-17(7-8-20(25)26)9-12-23-15-16-5-3-4-6-19(16)22/h3-6,17-18,23H,2,7-15H2,1H3.
What are the key properties of ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-[(2-fluorophenyl)methylamino]ethyl]-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45186171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).