methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C9H13F2NO2 — CID 165123777

IUPACmethyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1CC(F)(F)C2
InChIInChI=1S/C9H13F2NO2/c1-14-7(13)8-3-2-4-12(8)6-9(10,11)5-8/h2-6H2,1H3
InChIKeyJMMKZLVNOBOSBL-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.03
Rot. Bonds1

About methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate

methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 165123777) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID165123777
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Namemethyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1CC(F)(F)C2
InChIInChI=1S/C9H13F2NO2/c1-14-7(13)8-3-2-4-12(8)6-9(10,11)5-8/h2-6H2,1H3
InChIKeyJMMKZLVNOBOSBL-UHFFFAOYSA-N
XLogP1.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.20
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 165123777) is methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate is COC(=O)C12CCCN1CC(F)(F)C2.
What is the InChIKey of methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is JMMKZLVNOBOSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-14-7(13)8-3-2-4-12(8)6-9(10,11)5-8/h2-6H2,1H3.
What are the key properties of methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 205.20 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,6-difluoro-2,3,5,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 165123777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).