tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate

C12H18FNO2 — CID 167164802

IUPACtert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)C1C1=CC1
InChIInChI=1S/C12H18FNO2/c1-12(2,3)16-11(15)14-7-6-9(13)10(14)8-4-5-8/h4,9-10H,5-7H2,1-3H3
InChIKeyURDKVCHTKGUURO-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate

tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate (PubChem CID 167164802) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate
PubChem CID167164802
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Nametert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(F)C1C1=CC1
InChIInChI=1S/C12H18FNO2/c1-12(2,3)16-11(15)14-7-6-9(13)10(14)8-4-5-8/h4,9-10H,5-7H2,1-3H3
InChIKeyURDKVCHTKGUURO-UHFFFAOYSA-N
XLogP2.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.66
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 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate (CID 167164802) is tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)C1C1=CC1.
What is the InChIKey of tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate?
The InChIKey is URDKVCHTKGUURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-12(2,3)16-11(15)14-7-6-9(13)10(14)8-4-5-8/h4,9-10H,5-7H2,1-3H3.
What are the key properties of tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate has a molecular weight of 227.28 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclopropen-1-yl)-3-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 167164802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).