tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate

C32H47FN6O8 — CID 158770539

IUPACtert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc(F)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H23N3O4.C9H18N2O2.C7H6FNO2/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6/h5-6,11H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4H,1H3
InChIKeyIPUQFNHSGBLWMG-UHFFFAOYSA-N
MW662.76 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate

tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate (PubChem CID 158770539) has the molecular formula C32H47FN6O8 and a molecular weight of 662.76 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate
PubChem CID158770539
Molecular FormulaC32H47FN6O8
Molecular Weight662.76 g/mol
Exact Mass662.34
IUPAC Nametert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc(F)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1
InChIInChI=1S/C16H23N3O4.C9H18N2O2.C7H6FNO2/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6/h5-6,11H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4H,1H3
InChIKeyIPUQFNHSGBLWMG-UHFFFAOYSA-N
XLogP3.76
TPSA152.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-cyclobutylpiperazine-1-carboxylate
CID 89487874
[1-(6-Methoxycarbonyl-3-pyridinyl)piperidin-4-yl] 4-propan-2-ylpiperazine-1-carboxylate
CID 89487881
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
Methyl 5-(butylamino)pyridine-2-carboxylate
CID 12640213
Methyl 5-(ethoxycarbonylamino)pyridine-2-carboxylate
CID 12640224
Methyl 5-(tert-Butoxycarbonylamino)picolinate
CID 14842342
Methyl 6-[2-[bis[2-[(5-methoxycarbonylpyridine-2-carbonyl)amino]ethyl]amino]ethylcarbamoyl]pyridine-3-carboxylate
CID 102358979
Methyl 5-[[2-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pyridine-2-carboxylate
CID 126811750
5-(N-carbomethoxy-N-p-fluorobenzylamino)-pyridine-2-carboxylic acid methyl ester
CID 54294099
Methyl 5-aminopyridine-2-carboxylate;methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate
CID 66803089
methyl 5-[[2-[(5S)-5-(2-methylpropyl)-2-oxo-3-[6-(trifluoromethyl)pyridin-3-yl]imidazolidin-1-yl]acetyl]amino]pyridine-2-carboxylate
CID 90321859
Methyl 5-(4-((tert-butoxycarbonyl)amino)piperidin-1-yl)-3-(4-fluoro-phenyl)-picolinate
CID 118007667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate (CID 158770539) is tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1ccc(F)cn1.COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cn1.
What is the InChIKey of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate?
The InChIKey is IPUQFNHSGBLWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4.C9H18N2O2.C7H6FNO2/c1-16(2,3)23-15(21)19-9-7-18(8-10-19)12-5-6-13(17-11-12)14(20)22-4;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-11-7(10)6-3-2-5(8)4-9-6/h5-6,11H,7-10H2,1-4H3;10H,4-7H2,1-3H3;2-4H,1H3.
What are the key properties of tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate?
tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate has a molecular weight of 662.76 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 158770539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).