tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate

C16H22BrN3O4 — CID 175907285

IUPACtert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(21)19-8-4-5-12(10-19)18-13-9-11(17)6-7-14(13)20(22)23/h6-7,9,12,18H,4-5,8,10H2,1-3H3
InChIKeyCQJMXSUHZFBNDN-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate

tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 175907285) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
PubChem CID175907285
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Nametert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(21)19-8-4-5-12(10-19)18-13-9-11(17)6-7-14(13)20(22)23/h6-7,9,12,18H,4-5,8,10H2,1-3H3
InChIKeyCQJMXSUHZFBNDN-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

tert-butyl 3-(4-bromo-2-methylanilino)piperidine-1-carboxylate
CID 103648700
2-methylpropyl 3-(5-bromo-2-nitroanilino)pyrrolidine-1-carboxylate
CID 71116561
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl (3R)-3-(2-chloro-3-methyl-6-nitroanilino)azepane-1-carboxylate
CID 118228890
tert-butyl (3R)-3-(2-chloro-3-fluoro-6-nitroanilino)azocane-1-carboxylate
CID 140914035
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-(4-bromo-2-fluoroanilino)azepane-1-carboxylate
CID 103980424
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate (CID 175907285) is tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is CQJMXSUHZFBNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-16(2,3)24-15(21)19-8-4-5-12(10-19)18-13-9-11(17)6-7-14(13)20(22)23/h6-7,9,12,18H,4-5,8,10H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate?
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 175907285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).