tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate

C14H23F2NO2 — CID 129204916

IUPACtert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCN1CCCCC1(F)F
InChIInChI=1S/C14H23F2NO2/c1-13(2,3)19-12(18)8-4-6-10-17-11-7-5-9-14(17,15)16/h4,8H,5-7,9-11H2,1-3H3/b8-4+
InChIKeyAGLCERBDZHAXGT-XBXARRHUSA-N
MW275.34 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate

tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate (PubChem CID 129204916) has the molecular formula C14H23F2NO2 and a molecular weight of 275.34 g/mol. Its IUPAC name is tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate
PubChem CID129204916
Molecular FormulaC14H23F2NO2
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Nametert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CCN1CCCCC1(F)F
InChIInChI=1S/C14H23F2NO2/c1-13(2,3)19-12(18)8-4-6-10-17-11-7-5-9-14(17,15)16/h4,8H,5-7,9-11H2,1-3H3/b8-4+
InChIKeyAGLCERBDZHAXGT-XBXARRHUSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate (CID 129204916) is tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate is CC(C)(C)OC(=O)/C=C/CCN1CCCCC1(F)F.
What is the InChIKey of tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate?
The InChIKey is AGLCERBDZHAXGT-XBXARRHUSA-N. The full InChI is InChI=1S/C14H23F2NO2/c1-13(2,3)19-12(18)8-4-6-10-17-11-7-5-9-14(17,15)16/h4,8H,5-7,9-11H2,1-3H3/b8-4+.
What are the key properties of tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate?
tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate has a molecular weight of 275.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-(2,2-difluoropiperidin-1-yl)pent-2-enoate is sourced from PubChem (CID 129204916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).