2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate

C52H75BrN12O11 — CID 158685624

IUPAC2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate
SMILESCC(C)(O)C1CCCN(c2ccc(N)nc2)C1.CCOC(=O)C1CCCN(c2ccc(N)nc2)C1.CCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CCOC(=O)C1CCCNC1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C13H17N3O4.C13H19N3O2.C13H21N3O.C8H15NO2.C5H3BrN2O2/c1-2-20-13(17)10-4-3-7-15(9-10)11-5-6-12(14-8-11)16(18)19;1-2-18-13(17)10-4-3-7-16(9-10)11-5-6-12(14)15-8-11;1-13(2,17)10-4-3-7-16(9-10)11-5-6-12(14)15-8-11;1-2-11-8(10)7-4-3-5-9-6-7;6-4-1-2-5(7-3-4)8(9)10/h5-6,8,10H,2-4,7,9H2,1H3;5-6,8,10H,2-4,7,9H2,1H3,(H2,14,15);5-6,8,10,17H,3-4,7,9H2,1-2H3,(H2,14,15);7,9H,2-6H2,1H3;1-3H
InChIKeyIFRSPYFMUAPPHP-UHFFFAOYSA-N
MW1124.15 g/mol
LogP7.17
Rot. Bonds12

About 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate

2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate (PubChem CID 158685624) has the molecular formula C52H75BrN12O11 and a molecular weight of 1124.15 g/mol. Its IUPAC name is 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate.

Molecular Properties

Compound Name2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate
PubChem CID158685624
Molecular FormulaC52H75BrN12O11
Molecular Weight1124.15 g/mol
Exact Mass1122.49
IUPAC Name2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate
SMILESCC(C)(O)C1CCCN(c2ccc(N)nc2)C1.CCOC(=O)C1CCCN(c2ccc(N)nc2)C1.CCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CCOC(=O)C1CCCNC1.O=[N+]([O-])c1ccc(Br)cn1
InChIInChI=1S/C13H17N3O4.C13H19N3O2.C13H21N3O.C8H15NO2.C5H3BrN2O2/c1-2-20-13(17)10-4-3-7-15(9-10)11-5-6-12(14-8-11)16(18)19;1-2-18-13(17)10-4-3-7-16(9-10)11-5-6-12(14)15-8-11;1-13(2,17)10-4-3-7-16(9-10)11-5-6-12(14)15-8-11;1-2-11-8(10)7-4-3-5-9-6-7;6-4-1-2-5(7-3-4)8(9)10/h5-6,8,10H,2-4,7,9H2,1H3;5-6,8,10H,2-4,7,9H2,1H3,(H2,14,15);5-6,8,10,17H,3-4,7,9H2,1-2H3,(H2,14,15);7,9H,2-6H2,1H3;1-3H
InChIKeyIFRSPYFMUAPPHP-UHFFFAOYSA-N
XLogP7.17
TPSA310.76 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.15
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate?
The IUPAC name of 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate (CID 158685624) is 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate.
What is the SMILES notation for 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate?
The canonical SMILES for 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate is CC(C)(O)C1CCCN(c2ccc(N)nc2)C1.CCOC(=O)C1CCCN(c2ccc(N)nc2)C1.CCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])nc2)C1.CCOC(=O)C1CCCNC1.O=[N+]([O-])c1ccc(Br)cn1.
What is the InChIKey of 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate?
The InChIKey is IFRSPYFMUAPPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4.C13H19N3O2.C13H21N3O.C8H15NO2.C5H3BrN2O2/c1-2-20-13(17)10-4-3-7-15(9-10)11-5-6-12(14-8-11)16(18)19;1-2-18-13(17)10-4-3-7-16(9-10)11-5-6-12(14)15-8-11;1-13(2,17)10-4-3-7-16(9-10)11-5-6-12(14)15-8-11;1-2-11-8(10)7-4-3-5-9-6-7;6-4-1-2-5(7-3-4)8(9)10/h5-6,8,10H,2-4,7,9H2,1H3;5-6,8,10H,2-4,7,9H2,1H3,(H2,14,15);5-6,8,10,17H,3-4,7,9H2,1-2H3,(H2,14,15);7,9H,2-6H2,1H3;1-3H.
What are the key properties of 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate?
2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate has a molecular weight of 1124.15 g/mol, XLogP of 7.17, 12 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-amino-3-pyridinyl)piperidin-3-yl]propan-2-ol;5-bromo-2-nitropyridine;ethyl 1-(6-amino-3-pyridinyl)piperidine-3-carboxylate;ethyl 1-(6-nitro-3-pyridinyl)piperidine-3-carboxylate;ethyl piperidine-3-carboxylate is sourced from PubChem (CID 158685624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).