tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate

C21H36N4O5Si — CID 68919438

IUPACtert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ccncc2[N+](=O)[O-])CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36N4O5Si/c1-20(2,3)29-19(26)23-15-14-24(16-9-11-22-13-17(16)25(27)28)12-10-18(15)30-31(7,8)21(4,5)6/h9,11,13,15,18H,10,12,14H2,1-8H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyLFPQJVGUJOEHTQ-YJBOKZPZSA-N
MW452.63 g/mol
LogP4.48
Rot. Bonds5

About tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate

tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 68919438) has the molecular formula C21H36N4O5Si and a molecular weight of 452.63 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
PubChem CID68919438
Molecular FormulaC21H36N4O5Si
Molecular Weight452.63 g/mol
Exact Mass452.25
IUPAC Nametert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CN(c2ccncc2[N+](=O)[O-])CC[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36N4O5Si/c1-20(2,3)29-19(26)23-15-14-24(16-9-11-22-13-17(16)25(27)28)12-10-18(15)30-31(7,8)21(4,5)6/h9,11,13,15,18H,10,12,14H2,1-8H3,(H,23,26)/t15-,18-/m0/s1
InChIKeyLFPQJVGUJOEHTQ-YJBOKZPZSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate (CID 68919438) is tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CN(c2ccncc2[N+](=O)[O-])CC[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is LFPQJVGUJOEHTQ-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H36N4O5Si/c1-20(2,3)29-19(26)23-15-14-24(16-9-11-22-13-17(16)25(27)28)12-10-18(15)30-31(7,8)21(4,5)6/h9,11,13,15,18H,10,12,14H2,1-8H3,(H,23,26)/t15-,18-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]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-[(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-nitro-4-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 68919438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).