tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate

C19H28FNO3 — CID 59577206

IUPACtert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C19H28FNO3/c1-18(2,3)15-11-13(20)7-8-16(15)23-14-9-10-21(12-14)17(22)24-19(4,5)6/h7-8,11,14H,9-10,12H2,1-6H3
InChIKeyWMBBBPNSPDKDRH-UHFFFAOYSA-N
MW337.44 g/mol
LogP4.51
Rot. Bonds2

About tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate (PubChem CID 59577206) has the molecular formula C19H28FNO3 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate
PubChem CID59577206
Molecular FormulaC19H28FNO3
Molecular Weight337.44 g/mol
Exact Mass337.21
IUPAC Nametert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2C(C)(C)C)C1
InChIInChI=1S/C19H28FNO3/c1-18(2,3)15-11-13(20)7-8-16(15)23-14-9-10-21(12-14)17(22)24-19(4,5)6/h7-8,11,14H,9-10,12H2,1-6H3
InChIKeyWMBBBPNSPDKDRH-UHFFFAOYSA-N
XLogP4.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate (CID 59577206) is tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(F)cc2C(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is WMBBBPNSPDKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO3/c1-18(2,3)15-11-13(20)7-8-16(15)23-14-9-10-21(12-14)17(22)24-19(4,5)6/h7-8,11,14H,9-10,12H2,1-6H3.
What are the key properties of tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-tert-butyl-4-fluorophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59577206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).