(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine

C11H20FNO — CID 169255735

IUPAC(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCOC[C@@]12CCCN1[C@H](CF)CC2
InChIInChI=1S/C11H20FNO/c1-2-14-9-11-5-3-7-13(11)10(8-12)4-6-11/h10H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyHTJUISCNXARURS-QWRGUYRKSA-N
MW201.28 g/mol
LogP1.99
Rot. Bonds4

About (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine

(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 169255735) has the molecular formula C11H20FNO and a molecular weight of 201.28 g/mol. Its IUPAC name is (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID169255735
Molecular FormulaC11H20FNO
Molecular Weight201.28 g/mol
Exact Mass201.15
IUPAC Name(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCOC[C@@]12CCCN1[C@H](CF)CC2
InChIInChI=1S/C11H20FNO/c1-2-14-9-11-5-3-7-13(11)10(8-12)4-6-11/h10H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyHTJUISCNXARURS-QWRGUYRKSA-N
XLogP1.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.28
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine
CID 177217439
8-(ethoxymethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176568432
(3R,8S)-3-(3,3-dimethylbutyl)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizine
CID 176734725
(2R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-2-ol
CID 177033202
[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 175977298
8a-(ethoxymethyl)-2-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine
CID 176568096
[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
CID 169000360
4-[(8-ethyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl)methyl]morpholine
CID 176920884
[8-(methylaminomethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
CID 167179789
[(3S,8S)-3-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 170367508
ethane;8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine;1-methyl-2-(propan-2-yloxymethyl)pyrrolidine
CID 169146065
[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
CID 169181916

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine (CID 169255735) is (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine is CCOC[C@@]12CCCN1[C@H](CF)CC2.
What is the InChIKey of (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is HTJUISCNXARURS-QWRGUYRKSA-N. The full InChI is InChI=1S/C11H20FNO/c1-2-14-9-11-5-3-7-13(11)10(8-12)4-6-11/h10H,2-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine?
(3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 201.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S)-8-(ethoxymethyl)-3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 169255735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).