tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate

C21H36N4O5Si — CID 67130201

IUPACtert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1[N+](=O)[O-])[C@@H]1CNCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36N4O5Si/c1-20(2,3)29-19(26)24(15-9-11-22-13-16(15)25(27)28)17-14-23-12-10-18(17)30-31(7,8)21(4,5)6/h9,11,13,17-18,23H,10,12,14H2,1-8H3/t17-,18-/m1/s1
InChIKeyYKJJUAULUOZQDG-QZTJIDSGSA-N
MW452.63 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate

tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate (PubChem CID 67130201) has the molecular formula C21H36N4O5Si and a molecular weight of 452.63 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate
PubChem CID67130201
Molecular FormulaC21H36N4O5Si
Molecular Weight452.63 g/mol
Exact Mass452.25
IUPAC Nametert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccncc1[N+](=O)[O-])[C@@H]1CNCC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36N4O5Si/c1-20(2,3)29-19(26)24(15-9-11-22-13-16(15)25(27)28)17-14-23-12-10-18(17)30-31(7,8)21(4,5)6/h9,11,13,17-18,23H,10,12,14H2,1-8H3/t17-,18-/m1/s1
InChIKeyYKJJUAULUOZQDG-QZTJIDSGSA-N
XLogP4.48
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methylpiperidin-3-yl]-(3-nitro-4-pyridinyl)carbamic acid
CID 68563141
(3-nitro-4-pyridinyl)-piperidin-3-ylcarbamic acid
CID 68631222
tert-butyl N-(3-amino-4-pyridinyl)-N-pyrrolidin-3-ylcarbamate
CID 69045153
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
tert-butyl N-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(3-nitro-4-pyridinyl)cyclohex-2-en-1-yl]carbamate
CID 59455770
(3-nitro-4-pyridinyl) N-tert-butyl-N-[(3S)-piperidin-3-yl]carbamate
CID 175123042
N-ethyl-3-nitro-N-piperidin-3-ylpyridin-4-amine
CID 63638439
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
tert-butyl N-(3-amino-4-pyridinyl)-N-(4,4-difluoropiperidin-3-yl)carbamate
CID 90810829
tert-butyl N-pyrrolidin-3-yl-N-[4-(trifluoromethyl)phenyl]carbamate
CID 156774724
3-nitro-N-(piperidin-4-ylmethyl)-N-propylpyridin-4-amine
CID 79719980
[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate (CID 67130201) is tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate is CC(C)(C)OC(=O)N(c1ccncc1[N+](=O)[O-])[C@@H]1CNCC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate?
The InChIKey is YKJJUAULUOZQDG-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H36N4O5Si/c1-20(2,3)29-19(26)24(15-9-11-22-13-16(15)25(27)28)17-14-23-12-10-18(17)30-31(7,8)21(4,5)6/h9,11,13,17-18,23H,10,12,14H2,1-8H3/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate?
tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate has a molecular weight of 452.63 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]-N-(3-nitro-4-pyridinyl)carbamate is sourced from PubChem (CID 67130201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).