tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate

C16H23BrN4O4 — CID 71238620

IUPACtert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23BrN4O4/c1-16(2,3)25-15(22)19-9-11-4-6-20(7-5-11)14-13(21(23)24)8-12(17)10-18-14/h8,10-11H,4-7,9H2,1-3H3,(H,19,22)
InChIKeyPAQBYOZIFQRIFE-UHFFFAOYSA-N
MW415.29 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate (PubChem CID 71238620) has the molecular formula C16H23BrN4O4 and a molecular weight of 415.29 g/mol. Its IUPAC name is tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate
PubChem CID71238620
Molecular FormulaC16H23BrN4O4
Molecular Weight415.29 g/mol
Exact Mass414.09
IUPAC Nametert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H23BrN4O4/c1-16(2,3)25-15(22)19-9-11-4-6-20(7-5-11)14-13(21(23)24)8-12(17)10-18-14/h8,10-11H,4-7,9H2,1-3H3,(H,19,22)
InChIKeyPAQBYOZIFQRIFE-UHFFFAOYSA-N
XLogP3.49
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate (CID 71238620) is tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2ncc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is PAQBYOZIFQRIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O4/c1-16(2,3)25-15(22)19-9-11-4-6-20(7-5-11)14-13(21(23)24)8-12(17)10-18-14/h8,10-11H,4-7,9H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 415.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5-bromo-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 71238620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).