tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate

C28H42N8O6 — CID 158946312

IUPACtert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C14H20N4O4.C14H22N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16)
InChIKeyJKWGCANPKYDSKB-UHFFFAOYSA-N
MW586.69 g/mol
LogP3.77
Rot. Bonds3

About tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate (PubChem CID 158946312) has the molecular formula C28H42N8O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
PubChem CID158946312
Molecular FormulaC28H42N8O6
Molecular Weight586.69 g/mol
Exact Mass586.32
IUPAC Nametert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1
InChIInChI=1S/C14H20N4O4.C14H22N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16)
InChIKeyJKWGCANPKYDSKB-UHFFFAOYSA-N
XLogP3.77
TPSA160.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate
CID 161410421
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 162681796
CID 169205520
CID 169205520
tert-butyl 8-(6-amino-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 170040628
2,2,2-trichloro-1-[4-(6-nitro-3-pyridinyl)piperazin-1-yl]ethanone
CID 28526793
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl 4-(3-nitro-4-sulfanylphenyl)piperazine-1-carboxylate
CID 135198671
1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115949166
tert-butyl 4-(6-amino-3-pyridinyl)-3,3-dimethylpiperazine-1-carboxylate
CID 86683762
ethane;2-nitro-5-piperidin-1-ylpyridine
CID 142329897
tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155613036

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate (CID 158946312) is tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)nc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1.
What is the InChIKey of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate?
The InChIKey is JKWGCANPKYDSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.C14H22N4O2/c1-14(2,3)22-13(19)17-8-6-16(7-9-17)11-4-5-12(15-10-11)18(20)21;1-14(2,3)20-13(19)18-8-6-17(7-9-18)11-4-5-12(15)16-10-11/h4-5,10H,6-9H2,1-3H3;4-5,10H,6-9H2,1-3H3,(H2,15,16).
What are the key properties of tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 158946312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).