methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C10H16FNO2 — CID 155211023

IUPACmethyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1C(CF)CC2
InChIInChI=1S/C10H16FNO2/c1-14-9(13)10-4-2-6-12(10)8(7-11)3-5-10/h8H,2-7H2,1H3
InChIKeyBGFIMWWKUUOFEQ-UHFFFAOYSA-N
MW201.24 g/mol
LogP1.13
Rot. Bonds2

About methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 155211023) has the molecular formula C10H16FNO2 and a molecular weight of 201.24 g/mol. Its IUPAC name is methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID155211023
Molecular FormulaC10H16FNO2
Molecular Weight201.24 g/mol
Exact Mass201.12
IUPAC Namemethyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1C(CF)CC2
InChIInChI=1S/C10H16FNO2/c1-14-9(13)10-4-2-6-12(10)8(7-11)3-5-10/h8H,2-7H2,1H3
InChIKeyBGFIMWWKUUOFEQ-UHFFFAOYSA-N
XLogP1.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.24
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 155211023) is methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)C12CCCN1C(CF)CC2.
What is the InChIKey of methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is BGFIMWWKUUOFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO2/c1-14-9(13)10-4-2-6-12(10)8(7-11)3-5-10/h8H,2-7H2,1H3.
What are the key properties of methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 201.24 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 155211023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).