tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate

C17H22FNO5 — CID 175661853

IUPACtert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C17H22FNO5/c1-11(20)22-14-9-19(16(21)24-17(2,3)4)10-15(14)23-13-7-5-12(18)6-8-13/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyRLZIYJCUUSVSSP-HUUCEWRRSA-N
MW339.36 g/mol
LogP2.76
Rot. Bonds3

About tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate (PubChem CID 175661853) has the molecular formula C17H22FNO5 and a molecular weight of 339.36 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
PubChem CID175661853
Molecular FormulaC17H22FNO5
Molecular Weight339.36 g/mol
Exact Mass339.15
IUPAC Nametert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(F)cc1
InChIInChI=1S/C17H22FNO5/c1-11(20)22-14-9-19(16(21)24-17(2,3)4)10-15(14)23-13-7-5-12(18)6-8-13/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1
InChIKeyRLZIYJCUUSVSSP-HUUCEWRRSA-N
XLogP2.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate (CID 175661853) is tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate is CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc(F)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is RLZIYJCUUSVSSP-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H22FNO5/c1-11(20)22-14-9-19(16(21)24-17(2,3)4)10-15(14)23-13-7-5-12(18)6-8-13/h5-8,14-15H,9-10H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 339.36 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-acetyloxy-4-(4-fluorophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175661853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).