(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C12H20FNO2 — CID 169009488

IUPAC(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCCCCOC[C@@]12CCC(=O)N1C[C@H](F)C2
InChIInChI=1S/C12H20FNO2/c1-2-3-6-16-9-12-5-4-11(15)14(12)8-10(13)7-12/h10H,2-9H2,1H3/t10-,12+/m1/s1
InChIKeyTUQBVJWXOKDQQD-PWSUYJOCSA-N
MW229.29 g/mol
LogP1.91
Rot. Bonds5

About (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 169009488) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID169009488
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCCCCOC[C@@]12CCC(=O)N1C[C@H](F)C2
InChIInChI=1S/C12H20FNO2/c1-2-3-6-16-9-12-5-4-11(15)14(12)8-10(13)7-12/h10H,2-9H2,1H3/t10-,12+/m1/s1
InChIKeyTUQBVJWXOKDQQD-PWSUYJOCSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 51.91
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 (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 169009488) is (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is CCCCOC[C@@]12CCC(=O)N1C[C@H](F)C2.
What is the InChIKey of (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is TUQBVJWXOKDQQD-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-2-3-6-16-9-12-5-4-11(15)14(12)8-10(13)7-12/h10H,2-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
(6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 229.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-8-(butoxymethyl)-6-fluoro-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 169009488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).