tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate

C17H24BrN3O4 — CID 113343346

IUPACtert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)20-8-4-5-12(11-20)10-19-13-6-7-15(21(23)24)14(18)9-13/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3
InChIKeyBRGFOVVLOGMQIV-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.42
Rot. Bonds4

About tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate (PubChem CID 113343346) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
PubChem CID113343346
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Nametert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc([N+](=O)[O-])c(Br)c2)C1
InChIInChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)20-8-4-5-12(11-20)10-19-13-6-7-15(21(23)24)14(18)9-13/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3
InChIKeyBRGFOVVLOGMQIV-UHFFFAOYSA-N
XLogP4.42
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.42
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-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
3-bromo-N-(cyclobutylmethyl)-4-nitroaniline
CID 82862044
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate (CID 113343346) is tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2ccc([N+](=O)[O-])c(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is BRGFOVVLOGMQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-17(2,3)25-16(22)20-8-4-5-12(11-20)10-19-13-6-7-15(21(23)24)14(18)9-13/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 414.30 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 113343346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).