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

C10H14FNO2 — CID 170594351

IUPACmethyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2C=C(F)CCN21
InChIInChI=1S/C10H14FNO2/c1-14-10(13)9-3-2-8-6-7(11)4-5-12(8)9/h6,8-9H,2-5H2,1H3/t8?,9-/m0/s1
InChIKeyROGWZYXKZBGZGW-GKAPJAKFSA-N
MW199.22 g/mol
LogP1.25
Rot. Bonds1

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

methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate (PubChem CID 170594351) has the molecular formula C10H14FNO2 and a molecular weight of 199.22 g/mol. Its IUPAC name is methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate
PubChem CID170594351
Molecular FormulaC10H14FNO2
Molecular Weight199.22 g/mol
Exact Mass199.10
IUPAC Namemethyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC2C=C(F)CCN21
InChIInChI=1S/C10H14FNO2/c1-14-10(13)9-3-2-8-6-7(11)4-5-12(8)9/h6,8-9H,2-5H2,1H3/t8?,9-/m0/s1
InChIKeyROGWZYXKZBGZGW-GKAPJAKFSA-N
XLogP1.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate?
The IUPAC name of methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate (CID 170594351) is methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate.
What is the SMILES notation for methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate?
The canonical SMILES for methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate is COC(=O)[C@@H]1CCC2C=C(F)CCN21.
What is the InChIKey of methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate?
The InChIKey is ROGWZYXKZBGZGW-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H14FNO2/c1-14-10(13)9-3-2-8-6-7(11)4-5-12(8)9/h6,8-9H,2-5H2,1H3/t8?,9-/m0/s1.
What are the key properties of methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate?
methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate has a molecular weight of 199.22 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-7-fluoro-1,2,3,5,6,8a-hexahydroindolizine-3-carboxylate is sourced from PubChem (CID 170594351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).