3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one

C33H41N3O6Si — CID 139271626

IUPAC3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one
SMILESCC(C)(C)[Si](OCCOc1ccc(N2CCC(N3CCCOC3=O)CC2)c([N+](=O)[O-])c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H41N3O6Si/c1-33(2,3)43(28-11-6-4-7-12-28,29-13-8-5-9-14-29)42-24-23-40-27-15-16-30(31(25-27)36(38)39)34-20-17-26(18-21-34)35-19-10-22-41-32(35)37/h4-9,11-16,25-26H,10,17-24H2,1-3H3
InChIKeyYIVRVBZJOCKTCN-UHFFFAOYSA-N
MW603.79 g/mol
LogP5.36
Rot. Bonds10

About 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one

3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one (PubChem CID 139271626) has the molecular formula C33H41N3O6Si and a molecular weight of 603.79 g/mol. Its IUPAC name is 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one
PubChem CID139271626
Molecular FormulaC33H41N3O6Si
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC Name3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one
SMILESCC(C)(C)[Si](OCCOc1ccc(N2CCC(N3CCCOC3=O)CC2)c([N+](=O)[O-])c1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H41N3O6Si/c1-33(2,3)43(28-11-6-4-7-12-28,29-13-8-5-9-14-29)42-24-23-40-27-15-16-30(31(25-27)36(38)39)34-20-17-26(18-21-34)35-19-10-22-41-32(35)37/h4-9,11-16,25-26H,10,17-24H2,1-3H3
InChIKeyYIVRVBZJOCKTCN-UHFFFAOYSA-N
XLogP5.36
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-nitro-4-[4-(2-oxo-1,3-oxazinan-3-yl)piperidin-1-yl]benzoate
CID 71145373
1-[1-[4-(methoxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
CID 71144975
(4aS,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3,4,4a,5,6,7-hexahydropyrrolo[1,2-c][1,3]oxazin-1-one
CID 73293002
tert-butyl-dimethyl-[2-(4-methyl-3-nitrophenoxy)ethoxy]silane
CID 69453503
1-[1-[4-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]piperidin-2-one
CID 71145347
1-(2-nitro-4-phenoxyphenyl)pyrrolidine
CID 168515577
3-[6-[tert-butyl(diphenyl)silyl]oxy-4,4-dimethylhexa-1,2-dienyl]-1,3-oxazolidin-2-one
CID 135023889
tert-butyl-[2-[2-(4-fluoro-3-nitrophenoxy)ethoxy]ethoxy]-dimethylsilane
CID 178155414
(4R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxy-4-phenylselanylbutan-2-yl]oxan-2-one
CID 24808080
[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
CID 11683438
2-[1-(4-methoxy-2-nitrophenyl)piperidin-4-yl]-1,2-thiazolidine 1,1-dioxide
CID 71155640
1-cyclohexyl-4-(4-methoxy-2-nitrophenyl)piperazine
CID 71145229

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one (CID 139271626) is 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one is CC(C)(C)[Si](OCCOc1ccc(N2CCC(N3CCCOC3=O)CC2)c([N+](=O)[O-])c1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one?
The InChIKey is YIVRVBZJOCKTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6Si/c1-33(2,3)43(28-11-6-4-7-12-28,29-13-8-5-9-14-29)42-24-23-40-27-15-16-30(31(25-27)36(38)39)34-20-17-26(18-21-34)35-19-10-22-41-32(35)37/h4-9,11-16,25-26H,10,17-24H2,1-3H3.
What are the key properties of 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one?
3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one has a molecular weight of 603.79 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]-2-nitrophenyl]piperidin-4-yl]-1,3-oxazinan-2-one is sourced from PubChem (CID 139271626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).