ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate

C18H22FNO3 — CID 18427803

IUPACethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2)CC(F)C1
InChIInChI=1S/C18H22FNO3/c1-2-23-17(22)18(9-15(19)10-18)14-8-16(21)20(12-14)11-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyOMYXTZXPDVLERC-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.72
Rot. Bonds5

About ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate

ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate (PubChem CID 18427803) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate
PubChem CID18427803
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Nameethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2)CC(F)C1
InChIInChI=1S/C18H22FNO3/c1-2-23-17(22)18(9-15(19)10-18)14-8-16(21)20(12-14)11-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3
InChIKeyOMYXTZXPDVLERC-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate (CID 18427803) is ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate is CCOC(=O)C1(C2CC(=O)N(Cc3ccccc3)C2)CC(F)C1.
What is the InChIKey of ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate?
The InChIKey is OMYXTZXPDVLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-2-23-17(22)18(9-15(19)10-18)14-8-16(21)20(12-14)11-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3.
What are the key properties of ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate?
ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-benzyl-5-oxopyrrolidin-3-yl)-3-fluorocyclobutane-1-carboxylate is sourced from PubChem (CID 18427803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).