[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

C17H28N4O5Si — CID 69043143

IUPAC[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(NC(=O)O)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C17H28N4O5Si/c1-17(2,3)27(4,5)26-13-8-12(19-16(22)23)10-20(11-13)14-6-7-18-9-15(14)21(24)25/h6-7,9,12-13,19H,8,10-11H2,1-5H3,(H,22,23)
InChIKeyLUHHFEYHNXZLMD-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.23
Rot. Bonds5

About [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid

[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (PubChem CID 69043143) has the molecular formula C17H28N4O5Si and a molecular weight of 396.52 g/mol. Its IUPAC name is [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
PubChem CID69043143
Molecular FormulaC17H28N4O5Si
Molecular Weight396.52 g/mol
Exact Mass396.18
IUPAC Name[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OC1CC(NC(=O)O)CN(c2ccncc2[N+](=O)[O-])C1
InChIInChI=1S/C17H28N4O5Si/c1-17(2,3)27(4,5)26-13-8-12(19-16(22)23)10-20(11-13)14-6-7-18-9-15(14)21(24)25/h6-7,9,12-13,19H,8,10-11H2,1-5H3,(H,22,23)
InChIKeyLUHHFEYHNXZLMD-UHFFFAOYSA-N
XLogP3.23
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 68572610
[1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 69046948
[(3S,5R)-1-[3-[(3-amino-6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamic acid
CID 88852829
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
CID 68919438
[(3S,5R)-1-(3-amino-4-pyridinyl)-5-methoxypiperidin-3-yl]carbamic acid
CID 67347099
[(3R,4R,5S)-4-hydroxy-4,5-dimethyl-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 141444602
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
[1-(3-nitro-4-pyridinyl)-5-(trifluoromethyl)piperidin-3-yl] carbamate
CID 90281012
[(3S,5S)-5-amino-1-(3-nitro-4-pyridinyl)piperidin-3-yl] benzoate
CID 70973048
tert-butyl N-[(3S,5R)-1-[3-[(6-bromo-5-fluoropyridine-2-carbonyl)amino]-4-pyridinyl]-5-[tert-butyl(dimethyl)silyl]oxypiperidin-3-yl]carbamate
CID 86669212
tert-butyl-[(3S,5R)-5-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 67500384
[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-(3-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 90279704

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid (CID 69043143) is [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is CC(C)(C)[Si](C)(C)OC1CC(NC(=O)O)CN(c2ccncc2[N+](=O)[O-])C1.
What is the InChIKey of [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
The InChIKey is LUHHFEYHNXZLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5Si/c1-17(2,3)27(4,5)26-13-8-12(19-16(22)23)10-20(11-13)14-6-7-18-9-15(14)21(24)25/h6-7,9,12-13,19H,8,10-11H2,1-5H3,(H,22,23).
What are the key properties of [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid?
[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid has a molecular weight of 396.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 69043143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).