tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane

C16H25F2NO2 — CID 158166003

IUPACtert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(F)cc1.F[C@H]1CCNC1
InChIInChI=1S/C11H13FO2.C4H8FN.CH4/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;5-4-1-2-6-3-4;/h4-7H,1-3H3;4,6H,1-3H2;1H4/t;4-;/m.0./s1
InChIKeyFWVRWPLXWXXPIG-INZIHYEWSA-N
MW301.38 g/mol
LogP3.73
Rot. Bonds1

About tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane

tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane (PubChem CID 158166003) has the molecular formula C16H25F2NO2 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane.

Molecular Properties

Compound Nametert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane
PubChem CID158166003
Molecular FormulaC16H25F2NO2
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane
SMILESC.CC(C)(C)OC(=O)c1ccc(F)cc1.F[C@H]1CCNC1
InChIInChI=1S/C11H13FO2.C4H8FN.CH4/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;5-4-1-2-6-3-4;/h4-7H,1-3H3;4,6H,1-3H2;1H4/t;4-;/m.0./s1
InChIKeyFWVRWPLXWXXPIG-INZIHYEWSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane?
The IUPAC name of tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane (CID 158166003) is tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane.
What is the SMILES notation for tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane?
The canonical SMILES for tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane is C.CC(C)(C)OC(=O)c1ccc(F)cc1.F[C@H]1CCNC1.
What is the InChIKey of tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane?
The InChIKey is FWVRWPLXWXXPIG-INZIHYEWSA-N. The full InChI is InChI=1S/C11H13FO2.C4H8FN.CH4/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8;5-4-1-2-6-3-4;/h4-7H,1-3H3;4,6H,1-3H2;1H4/t;4-;/m.0./s1.
What are the key properties of tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane?
tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane has a molecular weight of 301.38 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluorobenzoate;(3S)-3-fluoropyrrolidine;methane is sourced from PubChem (CID 158166003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).