tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate

C13H22FNO2 — CID 170594953

IUPACtert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCCC1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO2/c1-5-6-7-11-8-10(14)9-15(11)12(16)17-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11?/m1/s1
InChIKeyLBHAFWQQKLQINZ-NFJWQWPMSA-N
MW243.32 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate

tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate (PubChem CID 170594953) has the molecular formula C13H22FNO2 and a molecular weight of 243.32 g/mol. Its IUPAC name is tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate
PubChem CID170594953
Molecular FormulaC13H22FNO2
Molecular Weight243.32 g/mol
Exact Mass243.16
IUPAC Nametert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCCC1C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO2/c1-5-6-7-11-8-10(14)9-15(11)12(16)17-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11?/m1/s1
InChIKeyLBHAFWQQKLQINZ-NFJWQWPMSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate (CID 170594953) is tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate is C=CCCC1C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is LBHAFWQQKLQINZ-NFJWQWPMSA-N. The full InChI is InChI=1S/C13H22FNO2/c1-5-6-7-11-8-10(14)9-15(11)12(16)17-13(2,3)4/h5,10-11H,1,6-9H2,2-4H3/t10-,11?/m1/s1.
What are the key properties of tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 243.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-2-but-3-enyl-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 170594953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).