tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate

C17H24BrN3O5 — CID 178082221

IUPACtert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24BrN3O5/c1-16(2,3)26-15(22)19-11-17(23)6-8-20(9-7-17)13-5-4-12(18)10-14(13)21(24)25/h4-5,10,23H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyNTAWTXXHBFHUPP-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.21
Rot. Bonds4

About tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate (PubChem CID 178082221) has the molecular formula C17H24BrN3O5 and a molecular weight of 430.30 g/mol. Its IUPAC name is tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
PubChem CID178082221
Molecular FormulaC17H24BrN3O5
Molecular Weight430.30 g/mol
Exact Mass429.09
IUPAC Nametert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H24BrN3O5/c1-16(2,3)26-15(22)19-11-17(23)6-8-20(9-7-17)13-5-4-12(18)10-14(13)21(24)25/h4-5,10,23H,6-9,11H2,1-3H3,(H,19,22)
InChIKeyNTAWTXXHBFHUPP-UHFFFAOYSA-N
XLogP3.21
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.21
H-Bond Donors ≤ 52
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-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate (CID 178082221) is tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(O)CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
The InChIKey is NTAWTXXHBFHUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O5/c1-16(2,3)26-15(22)19-11-17(23)6-8-20(9-7-17)13-5-4-12(18)10-14(13)21(24)25/h4-5,10,23H,6-9,11H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate has a molecular weight of 430.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 178082221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).