lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate

C18H26LiN3O4 — CID 175973282

IUPAClithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(Cc2ccnc(C(=O)[O-])c2)CC1.[Li+]
InChIInChI=1S/C18H27N3O4.Li/c1-17(2,3)25-16(24)20-18(4)6-9-21(10-7-18)12-13-5-8-19-14(11-13)15(22)23;/h5,8,11H,6-7,9-10,12H2,1-4H3,(H,20,24)(H,22,23);/q;+1/p-1
InChIKeyXNKAVMXIWFMXEQ-UHFFFAOYSA-M
MW355.36 g/mol
LogP-1.67
Rot. Bonds4

About lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate

lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 175973282) has the molecular formula C18H26LiN3O4 and a molecular weight of 355.36 g/mol. Its IUPAC name is lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namelithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID175973282
Molecular FormulaC18H26LiN3O4
Molecular Weight355.36 g/mol
Exact Mass355.21
IUPAC Namelithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate
SMILESCC1(NC(=O)OC(C)(C)C)CCN(Cc2ccnc(C(=O)[O-])c2)CC1.[Li+]
InChIInChI=1S/C18H27N3O4.Li/c1-17(2,3)25-16(24)20-18(4)6-9-21(10-7-18)12-13-5-8-19-14(11-13)15(22)23;/h5,8,11H,6-7,9-10,12H2,1-4H3,(H,20,24)(H,22,23);/q;+1/p-1
InChIKeyXNKAVMXIWFMXEQ-UHFFFAOYSA-M
XLogP-1.67
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate (CID 175973282) is lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate is CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccnc(C(=O)[O-])c2)CC1.[Li+].
What is the InChIKey of lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is XNKAVMXIWFMXEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27N3O4.Li/c1-17(2,3)25-16(24)20-18(4)6-9-21(10-7-18)12-13-5-8-19-14(11-13)15(22)23;/h5,8,11H,6-7,9-10,12H2,1-4H3,(H,20,24)(H,22,23);/q;+1/p-1.
What are the key properties of lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate?
lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 355.36 g/mol, XLogP of -1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 175973282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).