methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate

C9H13F2NO2 — CID 170357235

IUPACmethyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate
SMILESCOC(=O)C1CCC2CC(F)(F)CN21
InChIInChI=1S/C9H13F2NO2/c1-14-8(13)7-3-2-6-4-9(10,11)5-12(6)7/h6-7H,2-5H2,1H3
InChIKeyBCBPZVJSKXASEK-UHFFFAOYSA-N
MW205.20 g/mol
LogP1.03
Rot. Bonds1

About methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate

methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate (PubChem CID 170357235) has the molecular formula C9H13F2NO2 and a molecular weight of 205.20 g/mol. Its IUPAC name is methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate
PubChem CID170357235
Molecular FormulaC9H13F2NO2
Molecular Weight205.20 g/mol
Exact Mass205.09
IUPAC Namemethyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate
SMILESCOC(=O)C1CCC2CC(F)(F)CN21
InChIInChI=1S/C9H13F2NO2/c1-14-8(13)7-3-2-6-4-9(10,11)5-12(6)7/h6-7H,2-5H2,1H3
InChIKeyBCBPZVJSKXASEK-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-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate?
The IUPAC name of methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate (CID 170357235) is methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate.
What is the SMILES notation for methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate?
The canonical SMILES for methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate is COC(=O)C1CCC2CC(F)(F)CN21.
What is the InChIKey of methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate?
The InChIKey is BCBPZVJSKXASEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO2/c1-14-8(13)7-3-2-6-4-9(10,11)5-12(6)7/h6-7H,2-5H2,1H3.
What are the key properties of methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate?
methyl 6,6-difluoro-1,2,3,5,7,8-hexahydropyrrolizine-3-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-1,2,3,5,7,8-hexahydropyrrolizine-3-carboxylate is sourced from PubChem (CID 170357235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).