tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate

C17H22FNO3 — CID 134282041

IUPACtert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@@H]1O[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(20)19-9-5-8-13(19)15-14(21-15)11-6-4-7-12(18)10-11/h4,6-7,10,13-15H,5,8-9H2,1-3H3/t13?,14-,15-/m0/s1
InChIKeyDWAKSLXXGJVHOB-FGRDXJNISA-N
MW307.37 g/mol
LogP3.67
Rot. Bonds2

About tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate (PubChem CID 134282041) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate
PubChem CID134282041
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Nametert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1[C@@H]1O[C@H]1c1cccc(F)c1
InChIInChI=1S/C17H22FNO3/c1-17(2,3)22-16(20)19-9-5-8-13(19)15-14(21-15)11-6-4-7-12(18)10-11/h4,6-7,10,13-15H,5,8-9H2,1-3H3/t13?,14-,15-/m0/s1
InChIKeyDWAKSLXXGJVHOB-FGRDXJNISA-N
XLogP3.67
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate (CID 134282041) is tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1[C@@H]1O[C@H]1c1cccc(F)c1.
What is the InChIKey of tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is DWAKSLXXGJVHOB-FGRDXJNISA-N. The full InChI is InChI=1S/C17H22FNO3/c1-17(2,3)22-16(20)19-9-5-8-13(19)15-14(21-15)11-6-4-7-12(18)10-11/h4,6-7,10,13-15H,5,8-9H2,1-3H3/t13?,14-,15-/m0/s1.
What are the key properties of tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3S)-3-(3-fluorophenyl)oxiran-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134282041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).