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

C16H22BrN3O4 — CID 133328196

IUPACtert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(21)18-11-6-8-19(9-7-11)14-5-4-12(20(22)23)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3,(H,18,21)
InChIKeyPSQQGRBVXCRUGU-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.85
Rot. Bonds3

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

tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate (PubChem CID 133328196) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
PubChem CID133328196
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Nametert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(21)18-11-6-8-19(9-7-11)14-5-4-12(20(22)23)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3,(H,18,21)
InChIKeyPSQQGRBVXCRUGU-UHFFFAOYSA-N
XLogP3.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl N-[(3R)-1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 161217893
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
1-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]ethanone
CID 63845492
tert-butyl N-[1-(5-chloro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 100611829
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
tert-butyl N-[1-(3-bromo-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 67460423
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate (CID 133328196) is tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1.
What is the InChIKey of tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate?
The InChIKey is PSQQGRBVXCRUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(21)18-11-6-8-19(9-7-11)14-5-4-12(20(22)23)10-13(14)17/h4-5,10-11H,6-9H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate has a molecular weight of 400.27 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 133328196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).