ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate

C10H13F2NO3 — CID 118109421

IUPACethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N2CC(F)(F)CC12
InChIInChI=1S/C10H13F2NO3/c1-2-16-9(15)6-3-8(14)13-5-10(11,12)4-7(6)13/h6-7H,2-5H2,1H3/t6-,7?/m1/s1
InChIKeyZTKJIQZZVIIPGK-ULUSZKPHSA-N
MW233.21 g/mol
LogP0.81
Rot. Bonds2

About ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate

ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate (PubChem CID 118109421) has the molecular formula C10H13F2NO3 and a molecular weight of 233.21 g/mol. Its IUPAC name is ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
PubChem CID118109421
Molecular FormulaC10H13F2NO3
Molecular Weight233.21 g/mol
Exact Mass233.09
IUPAC Nameethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N2CC(F)(F)CC12
InChIInChI=1S/C10H13F2NO3/c1-2-16-9(15)6-3-8(14)13-5-10(11,12)4-7(6)13/h6-7H,2-5H2,1H3/t6-,7?/m1/s1
InChIKeyZTKJIQZZVIIPGK-ULUSZKPHSA-N
XLogP0.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.21
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate (CID 118109421) is ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate is CCOC(=O)[C@@H]1CC(=O)N2CC(F)(F)CC12.
What is the InChIKey of ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is ZTKJIQZZVIIPGK-ULUSZKPHSA-N. The full InChI is InChI=1S/C10H13F2NO3/c1-2-16-9(15)6-3-8(14)13-5-10(11,12)4-7(6)13/h6-7H,2-5H2,1H3/t6-,7?/m1/s1.
What are the key properties of ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 233.21 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-6,6-difluoro-3-oxo-2,5,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 118109421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).