(6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine

C22H34F2N2O2 — CID 170053013

IUPAC(6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESCCOC[C@]12CCCN1C(CCOC[C@]13CCCN1C/C(=C\F)C3)/C(=C/F)C2
InChIInChI=1S/C22H34F2N2O2/c1-2-27-17-22-7-4-9-26(22)20(19(12-22)14-24)5-10-28-16-21-6-3-8-25(21)15-18(11-21)13-23/h13-14,20H,2-12,15-17H2,1H3/b18-13-,19-14+/t20?,21-,22-/m1/s1
InChIKeyIGTJTYZOBFSPOJ-OKUWARIPSA-N
MW396.52 g/mol
LogP3.98
Rot. Bonds8

About (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine

(6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine (PubChem CID 170053013) has the molecular formula C22H34F2N2O2 and a molecular weight of 396.52 g/mol. Its IUPAC name is (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine.

Molecular Properties

Compound Name(6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine
PubChem CID170053013
Molecular FormulaC22H34F2N2O2
Molecular Weight396.52 g/mol
Exact Mass396.26
IUPAC Name(6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine
SMILESCCOC[C@]12CCCN1C(CCOC[C@]13CCCN1C/C(=C\F)C3)/C(=C/F)C2
InChIInChI=1S/C22H34F2N2O2/c1-2-27-17-22-7-4-9-26(22)20(19(12-22)14-24)5-10-28-16-21-6-3-8-25(21)15-18(11-21)13-23/h13-14,20H,2-12,15-17H2,1H3/b18-13-,19-14+/t20?,21-,22-/m1/s1
InChIKeyIGTJTYZOBFSPOJ-OKUWARIPSA-N
XLogP3.98
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine?
The IUPAC name of (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine (CID 170053013) is (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine.
What is the SMILES notation for (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine?
The canonical SMILES for (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine is CCOC[C@]12CCCN1C(CCOC[C@]13CCCN1C/C(=C\F)C3)/C(=C/F)C2.
What is the InChIKey of (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine?
The InChIKey is IGTJTYZOBFSPOJ-OKUWARIPSA-N. The full InChI is InChI=1S/C22H34F2N2O2/c1-2-27-17-22-7-4-9-26(22)20(19(12-22)14-24)5-10-28-16-21-6-3-8-25(21)15-18(11-21)13-23/h13-14,20H,2-12,15-17H2,1H3/b18-13-,19-14+/t20?,21-,22-/m1/s1.
What are the key properties of (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine?
(6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine has a molecular weight of 396.52 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8R)-8-(ethoxymethyl)-6-(fluoromethylidene)-5-[2-[[(6Z,8R)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]ethyl]-2,3,5,7-tetrahydro-1H-pyrrolizine is sourced from PubChem (CID 170053013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).