tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate

C16H21BrClN3O4 — CID 157023735

IUPACtert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)c(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21BrClN3O4/c1-16(2,3)25-15(22)20-6-4-10(5-7-20)19-13-9-12(18)11(17)8-14(13)21(23)24/h8-10,19H,4-7H2,1-3H3
InChIKeyKGLFJJSRXJEPNL-UHFFFAOYSA-N
MW434.72 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 157023735) has the molecular formula C16H21BrClN3O4 and a molecular weight of 434.72 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
PubChem CID157023735
Molecular FormulaC16H21BrClN3O4
Molecular Weight434.72 g/mol
Exact Mass433.04
IUPAC Nametert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)c(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H21BrClN3O4/c1-16(2,3)25-15(22)20-6-4-10(5-7-20)19-13-9-12(18)11(17)8-14(13)21(23)24/h8-10,19H,4-7H2,1-3H3
InChIKeyKGLFJJSRXJEPNL-UHFFFAOYSA-N
XLogP4.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.72
LogP ≤ 54.82
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

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 69128152
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
4-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 123421873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate (CID 157023735) is tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)c(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is KGLFJJSRXJEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3O4/c1-16(2,3)25-15(22)20-6-4-10(5-7-20)19-13-9-12(18)11(17)8-14(13)21(23)24/h8-10,19H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 434.72 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 157023735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).