tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate

C16H24N4O5 — CID 118253099

IUPACtert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5/c1-5-24-14-12(20(22)23)6-7-13(17-14)18-8-10-19(11-9-18)15(21)25-16(2,3)4/h6-7H,5,8-11H2,1-4H3
InChIKeyBYYBEKDPYNFCQA-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.45
Rot. Bonds4

About tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate

tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 118253099) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID118253099
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nametert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESCCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O5/c1-5-24-14-12(20(22)23)6-7-13(17-14)18-8-10-19(11-9-18)15(21)25-16(2,3)4/h6-7H,5,8-11H2,1-4H3
InChIKeyBYYBEKDPYNFCQA-UHFFFAOYSA-N
XLogP2.45
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
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'}

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Related Compounds

Benzyl 4-(6-methoxy-3-nitro-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 172434544
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-3-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2,5-diamine
CID 118861409
N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetamide
CID 129239766
[6-(4-Methylpiperazin-1-yl)-3-nitro-2-pyridinyl] 2,2,2-trifluoroacetate
CID 68696436
1-[4-[5-Amino-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]piperazin-1-yl]ethanone
CID 118253022
tert-butyl N-[6-[2-(dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)pyridin-3-yl]carbamate
CID 118861418
[6-[2-(Dimethylamino)ethyl-methylamino]-5-nitro-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamic acid
CID 129239793
6-(2,2-difluoroethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N-methyl-5-nitropyridine-2,3-diamine
CID 130205878
N-[6-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-nitropyridin-3-yl]prop-2-enamide
CID 130206028
N'-[6-(2,2-difluoroethoxy)-5-nitropyridin-2-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 130206217
N,N-dimethyl-2-[methyl-[5-nitro-6-(2,2,2-trifluoroethoxy)-2-pyridinyl]amino]acetamide
CID 141419191
N,N,N'-trimethyl-N'-[5-nitro-6-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethane-1,2-diamine
CID 141419201

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 118253099) is tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate is CCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is BYYBEKDPYNFCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-5-24-14-12(20(22)23)6-7-13(17-14)18-8-10-19(11-9-18)15(21)25-16(2,3)4/h6-7H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate?
tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-ethoxy-5-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 118253099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).