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

C9H14FNO2 — CID 166638381

IUPACmethyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@@]12CCCN1C[C@@H](F)C2
InChIInChI=1S/C9H14FNO2/c1-13-8(12)9-3-2-4-11(9)6-7(10)5-9/h7H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyFSIUNPRMYQMELM-CBAPKCEASA-N
MW187.21 g/mol
LogP0.74
Rot. Bonds1

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

methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 166638381) has the molecular formula C9H14FNO2 and a molecular weight of 187.21 g/mol. Its IUPAC name is methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID166638381
Molecular FormulaC9H14FNO2
Molecular Weight187.21 g/mol
Exact Mass187.10
IUPAC Namemethyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)[C@@]12CCCN1C[C@@H](F)C2
InChIInChI=1S/C9H14FNO2/c1-13-8(12)9-3-2-4-11(9)6-7(10)5-9/h7H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyFSIUNPRMYQMELM-CBAPKCEASA-N
XLogP0.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 166638381) is methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)[C@@]12CCCN1C[C@@H](F)C2.
What is the InChIKey of methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is FSIUNPRMYQMELM-CBAPKCEASA-N. The full InChI is InChI=1S/C9H14FNO2/c1-13-8(12)9-3-2-4-11(9)6-7(10)5-9/h7H,2-6H2,1H3/t7-,9-/m0/s1.
What are the key properties of methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 187.21 g/mol, XLogP of 0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 166638381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).