tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate

C13H20F2N2O3 — CID 178126680

IUPACtert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate
SMILESC=C[C@H]1CCN1C(=O)C(NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C13H20F2N2O3/c1-5-8-6-7-17(8)11(18)9(10(14)15)16-12(19)20-13(2,3)4/h5,8-10H,1,6-7H2,2-4H3,(H,16,19)/t8-,9?/m0/s1
InChIKeyKGFWUYULOWHTIQ-IENPIDJESA-N
MW290.31 g/mol
LogP1.93
Rot. Bonds4

About tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate (PubChem CID 178126680) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate
PubChem CID178126680
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Nametert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate
SMILESC=C[C@H]1CCN1C(=O)C(NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C13H20F2N2O3/c1-5-8-6-7-17(8)11(18)9(10(14)15)16-12(19)20-13(2,3)4/h5,8-10H,1,6-7H2,2-4H3,(H,16,19)/t8-,9?/m0/s1
InChIKeyKGFWUYULOWHTIQ-IENPIDJESA-N
XLogP1.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.93
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 N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate (CID 178126680) is tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate is C=C[C@H]1CCN1C(=O)C(NC(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate?
The InChIKey is KGFWUYULOWHTIQ-IENPIDJESA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-5-8-6-7-17(8)11(18)9(10(14)15)16-12(19)20-13(2,3)4/h5,8-10H,1,6-7H2,2-4H3,(H,16,19)/t8-,9?/m0/s1.
What are the key properties of tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate has a molecular weight of 290.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2R)-2-ethenylazetidin-1-yl]-3,3-difluoro-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 178126680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).