tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate

C13H23FN2O2 — CID 170133113

IUPACtert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate
SMILESC/C=C/C1(F)CNCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23FN2O2/c1-5-6-13(14)9-15-7-10(13)8-16-11(17)18-12(2,3)4/h5-6,10,15H,7-9H2,1-4H3,(H,16,17)/b6-5+
InChIKeyBOWHTXOMTXFKGH-AATRIKPKSA-N
MW258.34 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 170133113) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID170133113
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Nametert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate
SMILESC/C=C/C1(F)CNCC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H23FN2O2/c1-5-6-13(14)9-15-7-10(13)8-16-11(17)18-12(2,3)4/h5-6,10,15H,7-9H2,1-4H3,(H,16,17)/b6-5+
InChIKeyBOWHTXOMTXFKGH-AATRIKPKSA-N
XLogP2.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate (CID 170133113) is tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate is C/C=C/C1(F)CNCC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is BOWHTXOMTXFKGH-AATRIKPKSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-5-6-13(14)9-15-7-10(13)8-16-11(17)18-12(2,3)4/h5-6,10,15H,7-9H2,1-4H3,(H,16,17)/b6-5+.
What are the key properties of tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 258.34 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-fluoro-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 170133113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).