lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate

C13H22LiNO5 — CID 171841250

IUPAClithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CCC(C(=O)[O-])C1.[Li+]
InChIInChI=1S/C13H23NO5.Li/c1-13(2,3)19-12(18)14-7-6-10(15)5-4-9(8-14)11(16)17;/h9-10,15H,4-8H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyCLHBAVYAGWESQS-UHFFFAOYSA-M
MW279.26 g/mol
LogP-2.86
Rot. Bonds1

About lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate

lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate (PubChem CID 171841250) has the molecular formula C13H22LiNO5 and a molecular weight of 279.26 g/mol. Its IUPAC name is lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate.

Molecular Properties

Compound Namelithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate
PubChem CID171841250
Molecular FormulaC13H22LiNO5
Molecular Weight279.26 g/mol
Exact Mass279.17
IUPAC Namelithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)CCC(C(=O)[O-])C1.[Li+]
InChIInChI=1S/C13H23NO5.Li/c1-13(2,3)19-12(18)14-7-6-10(15)5-4-9(8-14)11(16)17;/h9-10,15H,4-8H2,1-3H3,(H,16,17);/q;+1/p-1
InChIKeyCLHBAVYAGWESQS-UHFFFAOYSA-M
XLogP-2.86
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-2.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-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

lithium 5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate
CID 171841156
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
lithium (2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholine-2-carboxylate
CID 134859282
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carboxylate
CID 22611912

Frequently Asked Questions

What is the IUPAC name of lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate?
The IUPAC name of lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate (CID 171841250) is lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate.
What is the SMILES notation for lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate?
The canonical SMILES for lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate is CC(C)(C)OC(=O)N1CCC(O)CCC(C(=O)[O-])C1.[Li+].
What is the InChIKey of lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate?
The InChIKey is CLHBAVYAGWESQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23NO5.Li/c1-13(2,3)19-12(18)14-7-6-10(15)5-4-9(8-14)11(16)17;/h9-10,15H,4-8H2,1-3H3,(H,16,17);/q;+1/p-1.
What are the key properties of lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate?
lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate has a molecular weight of 279.26 g/mol, XLogP of -2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate is sourced from PubChem (CID 171841250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).