tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate

C16H20FNO3 — CID 67294074

IUPACtert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-8-7-12(10-18)14(19)11-5-4-6-13(17)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyHPQPLTWIKGXVLP-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate (PubChem CID 67294074) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate
PubChem CID67294074
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(F)c2)C1
InChIInChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-8-7-12(10-18)14(19)11-5-4-6-13(17)9-11/h4-6,9,12H,7-8,10H2,1-3H3
InChIKeyHPQPLTWIKGXVLP-UHFFFAOYSA-N
XLogP3.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate (CID 67294074) is tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(F)c2)C1.
What is the InChIKey of tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate?
The InChIKey is HPQPLTWIKGXVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-8-7-12(10-18)14(19)11-5-4-6-13(17)9-11/h4-6,9,12H,7-8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-fluorobenzoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 67294074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).