tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate

C34H45N3O7Si — CID 177251391

IUPACtert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC1c2cc(OC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)ccc2C(=O)N1Cc1ccc2c(c1)oc(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C34H45N3O7Si/c1-22-27-15-24(42-25-16-34(17-25)19-35(20-34)31(39)44-33(2,3)4)9-10-26(27)30(38)36(22)18-23-8-11-28-29(14-23)43-32(40)37(28)21-41-12-13-45(5,6)7/h8-11,14-15,22,25H,12-13,16-21H2,1-7H3
InChIKeyWGFGZMPJJHTYBT-UHFFFAOYSA-N
MW635.83 g/mol
LogP6.40
Rot. Bonds9

About tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 177251391) has the molecular formula C34H45N3O7Si and a molecular weight of 635.83 g/mol. Its IUPAC name is tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID177251391
Molecular FormulaC34H45N3O7Si
Molecular Weight635.83 g/mol
Exact Mass635.30
IUPAC Nametert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC1c2cc(OC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)ccc2C(=O)N1Cc1ccc2c(c1)oc(=O)n2COCC[Si](C)(C)C
InChIInChI=1S/C34H45N3O7Si/c1-22-27-15-24(42-25-16-34(17-25)19-35(20-34)31(39)44-33(2,3)4)9-10-26(27)30(38)36(22)18-23-8-11-28-29(14-23)43-32(40)37(28)21-41-12-13-45(5,6)7/h8-11,14-15,22,25H,12-13,16-21H2,1-7H3
InChIKeyWGFGZMPJJHTYBT-UHFFFAOYSA-N
XLogP6.40
TPSA103.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[(1S)-6-methoxy-1-methyl-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 177251419
6-[[1-[(2-fluorophenyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one
CID 176906653
tert-butyl N-[1-(1,3-dioxoisoindol-2-yl)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propan-2-yl]carbamate
CID 174189073
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]piperidine-1-carboxylate
CID 166154254
tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 165152397
tert-butyl (3R)-3-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]azepane-1-carboxylate
CID 166154226
tert-butyl 3-[[1-methyl-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,5-dihydro-[1,2,4]triazino[3,4-c][1,4]benzoxazin-9-yl]methyl]-3-propan-2-ylazetidine-1-carboxylate
CID 157483557
tert-butyl 6-[[5-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]indazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 176893245
6-[(2S)-3-amino-2-(dimethylamino)propyl]-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-2-one;2-[(2S)-2-(dimethylamino)-3-[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]propyl]isoindole-1,3-dione;hydrazine;hydrate
CID 167538165
tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 126709894
tert-butyl (3R,4R)-3-[[2-[(3R)-2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-4-methylpiperidine-1-carboxylate
CID 175844431
tert-butyl 2-[[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-benzoxazol-6-yl]methyl]-3-oxoindazole-1-carboxylate
CID 176906816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate (CID 177251391) is tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate is CC1c2cc(OC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)ccc2C(=O)N1Cc1ccc2c(c1)oc(=O)n2COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is WGFGZMPJJHTYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O7Si/c1-22-27-15-24(42-25-16-34(17-25)19-35(20-34)31(39)44-33(2,3)4)9-10-26(27)30(38)36(22)18-23-8-11-28-29(14-23)43-32(40)37(28)21-41-12-13-45(5,6)7/h8-11,14-15,22,25H,12-13,16-21H2,1-7H3.
What are the key properties of tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 635.83 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-methyl-1-oxo-2-[[2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-6-yl]methyl]-3H-isoindol-5-yl]oxy]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 177251391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).