tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate

C20H30BrN3O4 — CID 135157941

IUPACtert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30BrN3O4/c1-14(2)13-23(17-7-6-15(21)12-18(17)24(26)27)16-8-10-22(11-9-16)19(25)28-20(3,4)5/h6-7,12,14,16H,8-11,13H2,1-5H3
InChIKeyGNPSJKHPSUFNSL-UHFFFAOYSA-N
MW456.38 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate

tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate (PubChem CID 135157941) has the molecular formula C20H30BrN3O4 and a molecular weight of 456.38 g/mol. Its IUPAC name is tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
PubChem CID135157941
Molecular FormulaC20H30BrN3O4
Molecular Weight456.38 g/mol
Exact Mass455.14
IUPAC Nametert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
SMILESCC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H30BrN3O4/c1-14(2)13-23(17-7-6-15(21)12-18(17)24(26)27)16-8-10-22(11-9-16)19(25)28-20(3,4)5/h6-7,12,14,16H,8-11,13H2,1-5H3
InChIKeyGNPSJKHPSUFNSL-UHFFFAOYSA-N
XLogP5.22
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
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

4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
methyl (3R)-3-[4-[(1-acetylpiperidin-4-yl)-(2-methylpropyl)amino]-3-nitrophenyl]butanoate
CID 146553061
(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
CID 166060976
(1R,2R,4S)-N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)bicyclo[2.2.1]heptan-2-amine
CID 118676164
2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
N-cyclohexyl-4-(2-methyl-1-nitrosopropan-2-yl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171635
tert-butyl 2-(4-bromo-2-nitrophenyl)piperazine-1-carboxylate
CID 90909881

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate (CID 135157941) is tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate is CC(C)CN(c1ccc(Br)cc1[N+](=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate?
The InChIKey is GNPSJKHPSUFNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrN3O4/c1-14(2)13-23(17-7-6-15(21)12-18(17)24(26)27)16-8-10-22(11-9-16)19(25)28-20(3,4)5/h6-7,12,14,16H,8-11,13H2,1-5H3.
What are the key properties of tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate?
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate has a molecular weight of 456.38 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate is sourced from PubChem (CID 135157941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).