(3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine

C9H18FNO — CID 134166302

IUPAC(3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine
SMILESCO[C@@H]1CN(C(C)(C)C)C[C@H]1F
InChIInChI=1S/C9H18FNO/c1-9(2,3)11-5-7(10)8(6-11)12-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyFPZGYBLLSIEQEU-HTQZYQBOSA-N
MW175.25 g/mol
LogP1.45
Rot. Bonds1

About (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine

(3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine (PubChem CID 134166302) has the molecular formula C9H18FNO and a molecular weight of 175.25 g/mol. Its IUPAC name is (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine.

Molecular Properties

Compound Name(3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine
PubChem CID134166302
Molecular FormulaC9H18FNO
Molecular Weight175.25 g/mol
Exact Mass175.14
IUPAC Name(3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine
SMILESCO[C@@H]1CN(C(C)(C)C)C[C@H]1F
InChIInChI=1S/C9H18FNO/c1-9(2,3)11-5-7(10)8(6-11)12-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyFPZGYBLLSIEQEU-HTQZYQBOSA-N
XLogP1.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine?
The IUPAC name of (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine (CID 134166302) is (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine.
What is the SMILES notation for (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine?
The canonical SMILES for (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine is CO[C@@H]1CN(C(C)(C)C)C[C@H]1F.
What is the InChIKey of (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine?
The InChIKey is FPZGYBLLSIEQEU-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H18FNO/c1-9(2,3)11-5-7(10)8(6-11)12-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine?
(3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine has a molecular weight of 175.25 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-tert-butyl-3-fluoro-4-methoxypyrrolidine is sourced from PubChem (CID 134166302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).