ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol

C21H43FN2O2 — CID 170771438

IUPACethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
SMILESCC.CC.OCC12CCCCN1CCC2.OC[C@@]12CCCN1C[C@H](F)C2
InChIInChI=1S/C9H17NO.C8H14FNO.2C2H6/c11-8-9-4-1-2-6-10(9)7-3-5-9;9-7-4-8(6-11)2-1-3-10(8)5-7;2*1-2/h11H,1-8H2;7,11H,1-6H2;2*1-2H3/t;7-,8+;;/m.1../s1
InChIKeyCOKGIBJYIZBJIY-RCJQFSNMSA-N
MW374.59 g/mol
LogP3.60
Rot. Bonds2

About ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol

ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol (PubChem CID 170771438) has the molecular formula C21H43FN2O2 and a molecular weight of 374.59 g/mol. Its IUPAC name is ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol.

Molecular Properties

Compound Nameethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
PubChem CID170771438
Molecular FormulaC21H43FN2O2
Molecular Weight374.59 g/mol
Exact Mass374.33
IUPAC Nameethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol
SMILESCC.CC.OCC12CCCCN1CCC2.OC[C@@]12CCCN1C[C@H](F)C2
InChIInChI=1S/C9H17NO.C8H14FNO.2C2H6/c11-8-9-4-1-2-6-10(9)7-3-5-9;9-7-4-8(6-11)2-1-3-10(8)5-7;2*1-2/h11H,1-8H2;7,11H,1-6H2;2*1-2H3/t;7-,8+;;/m.1../s1
InChIKeyCOKGIBJYIZBJIY-RCJQFSNMSA-N
XLogP3.60
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol with MolForge

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Related Compounds

[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 118109098
benzene;[(2S,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;fluoromethane
CID 177213305
[(6R,8aS)-6-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methanol
CID 175977713
(2R,8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
CID 163256465
benzene;ethane;(8R)-8-ethyl-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine;fluoromethane
CID 177213011
ethane;(2R,8S)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 177010029
[1-(azepan-1-yl)cyclopentyl]methanol
CID 104549393
[(2S,8R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanamine
CID 118109110
(2S,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164878427
(2R,8R)-2-fluoro-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine
CID 164903949
ethane;[(2R,8S)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 164904001
1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethanol;methane
CID 164534379

Frequently Asked Questions

What is the IUPAC name of ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
The IUPAC name of ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol (CID 170771438) is ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol.
What is the SMILES notation for ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
The canonical SMILES for ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol is CC.CC.OCC12CCCCN1CCC2.OC[C@@]12CCCN1C[C@H](F)C2.
What is the InChIKey of ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
The InChIKey is COKGIBJYIZBJIY-RCJQFSNMSA-N. The full InChI is InChI=1S/C9H17NO.C8H14FNO.2C2H6/c11-8-9-4-1-2-6-10(9)7-3-5-9;9-7-4-8(6-11)2-1-3-10(8)5-7;2*1-2/h11H,1-8H2;7,11H,1-6H2;2*1-2H3/t;7-,8+;;/m.1../s1.
What are the key properties of ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol?
ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol has a molecular weight of 374.59 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;2,3,5,6,7,8-hexahydro-1H-indolizin-8a-ylmethanol is sourced from PubChem (CID 170771438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).