(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C18H35NO2Si — CID 10711195

IUPAC(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)C1CC(=O)N2C(CC[C@H]2CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H35NO2Si/c1-13(2)14-10-15-8-9-16(19(15)17(20)11-14)12-21-22(6,7)18(3,4)5/h13-16H,8-12H2,1-7H3/t14?,15?,16-/m0/s1
InChIKeyIXORWTUWTLJTBK-GPANFISMSA-N
MW325.57 g/mol
LogP4.43
Rot. Bonds4

About (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 10711195) has the molecular formula C18H35NO2Si and a molecular weight of 325.57 g/mol. Its IUPAC name is (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID10711195
Molecular FormulaC18H35NO2Si
Molecular Weight325.57 g/mol
Exact Mass325.24
IUPAC Name(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESCC(C)C1CC(=O)N2C(CC[C@H]2CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H35NO2Si/c1-13(2)14-10-15-8-9-16(19(15)17(20)11-14)12-21-22(6,7)18(3,4)5/h13-16H,8-12H2,1-7H3/t14?,15?,16-/m0/s1
InChIKeyIXORWTUWTLJTBK-GPANFISMSA-N
XLogP4.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.57
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 11037268
(8R,8aS)-8-[tri(propan-2-yl)silyloxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15427514
(3R,8S,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-3-(iodomethyl)-8a-methyl-1,2,3,6,7,8-hexahydroindolizin-5-one
CID 15550286
(3S,8aR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 134853688
(6R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 145113983
(6R,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 145114026
(3S)-3-(hydroxymethyl)-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10560449
(8S,8aS)-8-[tri(propan-2-yl)silyloxymethyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10806008
(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10883494
(6R,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1R,2R)-1-hydroxy-2-methylhexyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10971021
(6R,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1R)-1-hydroxy-2-methylpropyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10980776
(6S,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(1S)-1-hydroxy-2-methylpropyl]-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 11824048

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 10711195) is (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is CC(C)C1CC(=O)N2C(CC[C@H]2CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is IXORWTUWTLJTBK-GPANFISMSA-N. The full InChI is InChI=1S/C18H35NO2Si/c1-13(2)14-10-15-8-9-16(19(15)17(20)11-14)12-21-22(6,7)18(3,4)5/h13-16H,8-12H2,1-7H3/t14?,15?,16-/m0/s1.
What are the key properties of (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 325.57 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-propan-2-yl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 10711195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).