lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate

C17H27LiN2O6 — CID 157103833

IUPAClithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(C(=O)O)c2)CC1.O.[Li+].[OH-]
InChIInChI=1S/C17H24N2O4.Li.2H2O/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)15(20)21;;;/h4-6,11H,7-10,12H2,1-3H3,(H,20,21);;2*1H2/q;+1;;/p-1
InChIKeyAGBMKWMAWQVQKV-UHFFFAOYSA-M
MW362.35 g/mol
LogP-1.56
Rot. Bonds3

About lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate

lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate (PubChem CID 157103833) has the molecular formula C17H27LiN2O6 and a molecular weight of 362.35 g/mol. Its IUPAC name is lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
PubChem CID157103833
Molecular FormulaC17H27LiN2O6
Molecular Weight362.35 g/mol
Exact Mass362.20
IUPAC Namelithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(C(=O)O)c2)CC1.O.[Li+].[OH-]
InChIInChI=1S/C17H24N2O4.Li.2H2O/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)15(20)21;;;/h4-6,11H,7-10,12H2,1-3H3,(H,20,21);;2*1H2/q;+1;;/p-1
InChIKeyAGBMKWMAWQVQKV-UHFFFAOYSA-M
XLogP-1.56
TPSA131.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate with MolForge

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Related Compounds

tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate;1-[(3-phenoxyphenyl)methyl]piperazine
CID 157205694
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
CID 68725390

Frequently Asked Questions

What is the IUPAC name of lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate?
The IUPAC name of lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate (CID 157103833) is lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate?
The canonical SMILES for lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(C(=O)O)c2)CC1.O.[Li+].[OH-].
What is the InChIKey of lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate?
The InChIKey is AGBMKWMAWQVQKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24N2O4.Li.2H2O/c1-17(2,3)23-16(22)19-9-7-18(8-10-19)12-13-5-4-6-14(11-13)15(20)21;;;/h4-6,11H,7-10,12H2,1-3H3,(H,20,21);;2*1H2/q;+1;;/p-1.
What are the key properties of lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate?
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate has a molecular weight of 362.35 g/mol, XLogP of -1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate is sourced from PubChem (CID 157103833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).