tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate

C16H22N4O6 — CID 165495551

IUPACtert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6/c1-16(2,3)26-15(22)19-9-7-18(8-10-19)13-12(20(23)24)11(5-6-17-13)14(21)25-4/h5-6H,7-10H2,1-4H3
InChIKeyJTBNKYNOULUVPJ-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 165495551) has the molecular formula C16H22N4O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID165495551
Molecular FormulaC16H22N4O6
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Nametert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCOC(=O)c1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O6/c1-16(2,3)26-15(22)19-9-7-18(8-10-19)13-12(20(23)24)11(5-6-17-13)14(21)25-4/h5-6H,7-10H2,1-4H3
InChIKeyJTBNKYNOULUVPJ-UHFFFAOYSA-N
XLogP1.83
TPSA115.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate 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

tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
tert-butyl 4-(3-bromo-4-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 176508616
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrazine-2-carboxylic acid
CID 169205005
tert-butyl 4-[3-(acetamidocarbamoyl)-2-pyridinyl]piperazine-1-carboxylate
CID 139512603
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
methyl 1-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzotriazole-4-carboxylate
CID 167501085
tert-butyl 4-(3-methyl-2-oxo-1H-imidazo[4,5-c]pyridin-4-yl)piperazine-1-carboxylate
CID 169121094
tert-butyl 4-[3-(4-methoxyphenoxy)pyrazin-2-yl]piperazine-1-carboxylate
CID 58247494
tert-butyl 4-(3-chloro-5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate
CID 67401100
ethyl 4-[6-(2-methoxycarbonylanilino)-5-nitropyrimidin-4-yl]piperazine-1-carboxylate
CID 22528874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 165495551) is tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate is COC(=O)c1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is JTBNKYNOULUVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O6/c1-16(2,3)26-15(22)19-9-7-18(8-10-19)13-12(20(23)24)11(5-6-17-13)14(21)25-4/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxycarbonyl-3-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 165495551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).