(2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine

C12H22FNO — CID 168881165

IUPAC(2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCCCOC[C@]12CCCN1C[C@@H](F)C2
InChIInChI=1S/C12H22FNO/c1-2-3-7-15-10-12-5-4-6-14(12)9-11(13)8-12/h11H,2-10H2,1H3/t11-,12+/m0/s1
InChIKeyJEQFUJVWLSRSKS-NWDGAFQWSA-N
MW215.31 g/mol
LogP2.38
Rot. Bonds5

About (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine

(2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine (PubChem CID 168881165) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine.

Molecular Properties

Compound Name(2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
PubChem CID168881165
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name(2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine
SMILESCCCCOC[C@]12CCCN1C[C@@H](F)C2
InChIInChI=1S/C12H22FNO/c1-2-3-7-15-10-12-5-4-6-14(12)9-11(13)8-12/h11H,2-10H2,1H3/t11-,12+/m0/s1
InChIKeyJEQFUJVWLSRSKS-NWDGAFQWSA-N
XLogP2.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
The IUPAC name of (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine (CID 168881165) is (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine.
What is the SMILES notation for (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
The canonical SMILES for (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine is CCCCOC[C@]12CCCN1C[C@@H](F)C2.
What is the InChIKey of (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
The InChIKey is JEQFUJVWLSRSKS-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22FNO/c1-2-3-7-15-10-12-5-4-6-14(12)9-11(13)8-12/h11H,2-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine?
(2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine has a molecular weight of 215.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-8-(butoxymethyl)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizine is sourced from PubChem (CID 168881165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).