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

C12H22FNO — CID 177126116

IUPAC(2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CC[C@H](C)N1C[C@@H](F)C2
InChIInChI=1S/C12H22FNO/c1-9(2)15-8-12-5-4-10(3)14(12)7-11(13)6-12/h9-11H,4-8H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyMSSFMVRMVMCWHV-SRVKXCTJSA-N
MW215.31 g/mol
LogP2.38
Rot. Bonds3

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

(2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 177126116) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID177126116
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name(2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCC(C)OC[C@@]12CC[C@H](C)N1C[C@@H](F)C2
InChIInChI=1S/C12H22FNO/c1-9(2)15-8-12-5-4-10(3)14(12)7-11(13)6-12/h9-11H,4-8H2,1-3H3/t10-,11-,12-/m0/s1
InChIKeyMSSFMVRMVMCWHV-SRVKXCTJSA-N
XLogP2.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5S,7S)-3-fluoro-5-(methoxymethyl)-7-methyl-1-azabicyclo[3.2.0]heptane
CID 168881567
8-tert-butyl-2-fluoro-5-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 176800824
(2R,8S)-2-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 167196327
4-fluoro-1-[[1-(propan-2-yloxymethyl)cyclobutyl]methyl]piperidine
CID 177010231
(4R,5R)-4-fluoro-5-(propan-2-yloxymethyl)-1-azabicyclo[3.2.0]heptane
CID 177126322
3-methyl-1-(propan-2-yloxymethyl)cyclopentan-1-ol
CID 79568095
(2R,6R)-2,6-difluoro-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 176776231
2-propan-2-yloxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 169289855
(3S,8S)-3-[[6-(difluoromethyl)pyrimidin-4-yl]oxymethyl]-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170421744
[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
CID 170368827
(2S,8S)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170368643
(2S,8R)-2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 170424236

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 177126116) is (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CC(C)OC[C@@]12CC[C@H](C)N1C[C@@H](F)C2.
What is the InChIKey of (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is MSSFMVRMVMCWHV-SRVKXCTJSA-N. The full InChI is InChI=1S/C12H22FNO/c1-9(2)15-8-12-5-4-10(3)14(12)7-11(13)6-12/h9-11H,4-8H2,1-3H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 215.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-2-fluoro-5-methyl-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 177126116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).