tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate

C16H24BrN5O4 — CID 142403906

IUPACtert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Br)c(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24BrN5O4/c1-15(2,3)26-14(23)20-16(4)5-7-21(8-6-16)13-12(22(24)25)11(18)10(17)9-19-13/h9H,5-8H2,1-4H3,(H2,18,19)(H,20,23)
InChIKeyWCCIVECAAXCNSG-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate (PubChem CID 142403906) has the molecular formula C16H24BrN5O4 and a molecular weight of 430.30 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
PubChem CID142403906
Molecular FormulaC16H24BrN5O4
Molecular Weight430.30 g/mol
Exact Mass429.10
IUPAC Nametert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Br)c(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H24BrN5O4/c1-15(2,3)26-14(23)20-16(4)5-7-21(8-6-16)13-12(22(24)25)11(18)10(17)9-19-13/h9H,5-8H2,1-4H3,(H2,18,19)(H,20,23)
InChIKeyWCCIVECAAXCNSG-UHFFFAOYSA-N
XLogP3.22
TPSA123.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]-2-methylpropan-2-yl]carbamic acid
CID 175530249
[2-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxyboronic acid
CID 142754886
tert-butyl N-[1-(5-deuteriopyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 175845552
tert-butyl N-[1-(5-bromo-[1,3]thiazolo[4,5-b]pyrazin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 155796581
tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 175043302
tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 135257079
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl N-[1-[3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,5-a]pyrazin-8-yl]-4-methylpiperidin-4-yl]carbamate
CID 156751753
tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 156805985
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate (CID 142403906) is tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate is CC1(NC(=O)OC(C)(C)C)CCN(c2ncc(Br)c(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate?
The InChIKey is WCCIVECAAXCNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN5O4/c1-15(2,3)26-14(23)20-16(4)5-7-21(8-6-16)13-12(22(24)25)11(18)10(17)9-19-13/h9H,5-8H2,1-4H3,(H2,18,19)(H,20,23).
What are the key properties of tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate has a molecular weight of 430.30 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-5-bromo-3-nitro-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142403906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).