(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C22H34FNO2Si — CID 142588578

IUPAC(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@]2(c3cccc(F)c3)CCC(=O)N12
InChIInChI=1S/C22H34FNO2Si/c1-20(2,3)27(6,7)26-21(4,5)18-11-13-22(14-12-19(25)24(18)22)16-9-8-10-17(23)15-16/h8-10,15,18H,11-14H2,1-7H3/t18-,22-/m1/s1
InChIKeyAOQFXOZHOVDCLU-XMSQKQJNSA-N
MW391.60 g/mol
LogP5.61
Rot. Bonds4

About (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 142588578) has the molecular formula C22H34FNO2Si and a molecular weight of 391.60 g/mol. Its IUPAC name is (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID142588578
Molecular FormulaC22H34FNO2Si
Molecular Weight391.60 g/mol
Exact Mass391.23
IUPAC Name(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCC(C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@]2(c3cccc(F)c3)CCC(=O)N12
InChIInChI=1S/C22H34FNO2Si/c1-20(2,3)27(6,7)26-21(4,5)18-11-13-22(14-12-19(25)24(18)22)16-9-8-10-17(23)15-16/h8-10,15,18H,11-14H2,1-7H3/t18-,22-/m1/s1
InChIKeyAOQFXOZHOVDCLU-XMSQKQJNSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 142588578) is (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is CC(C)(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@]2(c3cccc(F)c3)CCC(=O)N12.
What is the InChIKey of (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is AOQFXOZHOVDCLU-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H34FNO2Si/c1-20(2,3)27(6,7)26-21(4,5)18-11-13-22(14-12-19(25)24(18)22)16-9-8-10-17(23)15-16/h8-10,15,18H,11-14H2,1-7H3/t18-,22-/m1/s1.
What are the key properties of (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 391.60 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(3-fluorophenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 142588578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).