tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate

C13H21F2NO3 — CID 90418922

IUPACtert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(/C=C/C(F)F)CC1
InChIInChI=1S/C13H21F2NO3/c1-12(2,3)19-11(17)16-8-6-13(18,7-9-16)5-4-10(14)15/h4-5,10,18H,6-9H2,1-3H3/b5-4+
InChIKeyNCOSCWINZJRBAZ-SNAWJCMRSA-N
MW277.31 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 90418922) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID90418922
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Nametert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(/C=C/C(F)F)CC1
InChIInChI=1S/C13H21F2NO3/c1-12(2,3)19-11(17)16-8-6-13(18,7-9-16)5-4-10(14)15/h4-5,10,18H,6-9H2,1-3H3/b5-4+
InChIKeyNCOSCWINZJRBAZ-SNAWJCMRSA-N
XLogP2.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
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 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate (CID 90418922) is tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(/C=C/C(F)F)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is NCOSCWINZJRBAZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-12(2,3)19-11(17)16-8-6-13(18,7-9-16)5-4-10(14)15/h4-5,10,18H,6-9H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 277.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3,3-difluoroprop-1-enyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 90418922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).