tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate

C29H40N2O4Si — CID 156674373

IUPACtert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)N[C@@H]2C1
InChIInChI=1S/C29H40N2O4Si/c1-28(2,3)34-27(33)31-18-17-23-24(20-31)30-26(32)19-25(23)35-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-25H,17-20H2,1-6H3,(H,30,32)/t23-,24+,25?/m0/s1
InChIKeyRIERRXBCYQWYGP-ZXABPTRBSA-N
MW508.74 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate

tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate (PubChem CID 156674373) has the molecular formula C29H40N2O4Si and a molecular weight of 508.74 g/mol. Its IUPAC name is tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate
PubChem CID156674373
Molecular FormulaC29H40N2O4Si
Molecular Weight508.74 g/mol
Exact Mass508.28
IUPAC Nametert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)N[C@@H]2C1
InChIInChI=1S/C29H40N2O4Si/c1-28(2,3)34-27(33)31-18-17-23-24(20-31)30-26(32)19-25(23)35-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-25H,17-20H2,1-6H3,(H,30,32)/t23-,24+,25?/m0/s1
InChIKeyRIERRXBCYQWYGP-ZXABPTRBSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate with MolForge

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Related Compounds

tert-butyl (4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidine-1-carboxylate
CID 11713890
(4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-3,4,4a,5,6,7,8,8a-octahydro-1H-1,7-naphthyridin-2-one
CID 156674365
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate
CID 156674368
(4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylic acid
CID 173930301
tert-butyl N-[(2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-[tert-butyl(diphenyl)silyl]oxy-1-oxopropan-2-yl]carbamate
CID 176414373
tert-butyl N-[(2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4-[tert-butyl(diphenyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 176414531
tert-butyl (2S,4R)-4-hydroxy-2-[[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]carbamoyl]piperidine-1-carboxylate
CID 178500526
tert-butyl N-[(3S,6S,9R,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 11203661
tert-butyl N-[(3S,6S,9S,9aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-9-methyl-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 11398749
tert-butyl N-[(3S,6S,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxo-1,2,3,6,7,8,9,9a-octahydroquinolizin-3-yl]carbamate
CID 11455458
tert-butyl N-[(3R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-6-oxopiperidin-3-yl]carbamate
CID 11540020
(4aR,8aR)-4-[tert-butyl(diphenyl)silyl]oxy-3,4,4a,5,6,7,8,8a-octahydro-1H-1,7-naphthyridin-2-one
CID 177785835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
The IUPAC name of tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate (CID 156674373) is tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate.
What is the SMILES notation for tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
The canonical SMILES for tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2C(O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)N[C@@H]2C1.
What is the InChIKey of tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
The InChIKey is RIERRXBCYQWYGP-ZXABPTRBSA-N. The full InChI is InChI=1S/C29H40N2O4Si/c1-28(2,3)34-27(33)31-18-17-23-24(20-31)30-26(32)19-25(23)35-36(29(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-25H,17-20H2,1-6H3,(H,30,32)/t23-,24+,25?/m0/s1.
What are the key properties of tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate?
tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate has a molecular weight of 508.74 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,8aS)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxo-1,3,4,4a,5,6,8,8a-octahydro-1,7-naphthyridine-7-carboxylate is sourced from PubChem (CID 156674373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).