tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate

C15H28FNO3 — CID 90273945

IUPACtert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCF
InChIInChI=1S/C15H28FNO3/c1-5-6-9-19-13-11-17(10-12(13)7-8-16)14(18)20-15(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyHXPUOZDONZFBDX-CHWSQXEVSA-N
MW289.39 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate (PubChem CID 90273945) has the molecular formula C15H28FNO3 and a molecular weight of 289.39 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate
PubChem CID90273945
Molecular FormulaC15H28FNO3
Molecular Weight289.39 g/mol
Exact Mass289.21
IUPAC Nametert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCF
InChIInChI=1S/C15H28FNO3/c1-5-6-9-19-13-11-17(10-12(13)7-8-16)14(18)20-15(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13-/m1/s1
InChIKeyHXPUOZDONZFBDX-CHWSQXEVSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,4R)-3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995644
Methyl 3-(2-fluoroethoxy)-4-methylpyrrolidine-1-carboxylate
CID 59995698
tert-butyl (3S)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 66803241
tert-butyl (3S)-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 66821607
Tert-butyl 3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 68777158
tert-butyl (3R)-3-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 86614896
tert-Butyl (3R)-3-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 86710530
Tert-butyl 4-butoxy-3,3-difluoropyrrolidine-1-carboxylate
CID 90166826
tert-butyl (3S,4R)-3-butoxy-4-(2,2-difluoroethyl)pyrrolidine-1-carboxylate
CID 90273937
tert-butyl (3R,4S)-3-(2,2-difluoroethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 90273938
tert-butyl (3R,4S)-3-(2-fluoroethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 90273948
3-Ethoxy-3-trifluoromethyl-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 102551479

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate (CID 90273945) is tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate is CCCCO[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1CCF.
What is the InChIKey of tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate?
The InChIKey is HXPUOZDONZFBDX-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H28FNO3/c1-5-6-9-19-13-11-17(10-12(13)7-8-16)14(18)20-15(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate has a molecular weight of 289.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-butoxy-4-(2-fluoroethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90273945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).