(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

C23H35F2NO2Si — CID 142588632

IUPAC(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCc1cc(F)c(F)cc1[C@@]12CCC(=O)N1[C@@H](C(C)(C)O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C23H35F2NO2Si/c1-15-13-17(24)18(25)14-16(15)23-11-9-19(26(23)20(27)10-12-23)22(5,6)28-29(7,8)21(2,3)4/h13-14,19H,9-12H2,1-8H3/t19-,23-/m1/s1
InChIKeyCTTPEIAKYIRUPJ-AUSIDOKSSA-N
MW423.62 g/mol
LogP6.05
Rot. Bonds4

About (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one

(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 142588632) has the molecular formula C23H35F2NO2Si and a molecular weight of 423.62 g/mol. Its IUPAC name is (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-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-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
PubChem CID142588632
Molecular FormulaC23H35F2NO2Si
Molecular Weight423.62 g/mol
Exact Mass423.24
IUPAC Name(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
SMILESCc1cc(F)c(F)cc1[C@@]12CCC(=O)N1[C@@H](C(C)(C)O[Si](C)(C)C(C)(C)C)CC2
InChIInChI=1S/C23H35F2NO2Si/c1-15-13-17(24)18(25)14-16(15)23-11-9-19(26(23)20(27)10-12-23)22(5,6)28-29(7,8)21(2,3)4/h13-14,19H,9-12H2,1-8H3/t19-,23-/m1/s1
InChIKeyCTTPEIAKYIRUPJ-AUSIDOKSSA-N
XLogP6.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 56.05
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-(4,5-difluoro-2-methylphenyl)-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-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one (CID 142588632) is (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-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-(4,5-difluoro-2-methylphenyl)-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-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is Cc1cc(F)c(F)cc1[C@@]12CCC(=O)N1[C@@H](C(C)(C)O[Si](C)(C)C(C)(C)C)CC2.
What is the InChIKey of (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is CTTPEIAKYIRUPJ-AUSIDOKSSA-N. The full InChI is InChI=1S/C23H35F2NO2Si/c1-15-13-17(24)18(25)14-16(15)23-11-9-19(26(23)20(27)10-12-23)22(5,6)28-29(7,8)21(2,3)4/h13-14,19H,9-12H2,1-8H3/t19-,23-/m1/s1.
What are the key properties of (5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one?
(5R,8R)-5-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-8-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 423.62 g/mol, XLogP of 6.05, 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-(4,5-difluoro-2-methylphenyl)-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 142588632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).