lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide

C23H29LiN2O7 — CID 158788671

IUPAClithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
SMILESCOC(=O)c1ccc(CN2CC(O)C2)cc1.O=C(O)c1ccc(CN2CC(O)C2)cc1.[Li+].[OH-]
InChIInChI=1S/C12H15NO3.C11H13NO3.Li.H2O/c1-16-12(15)10-4-2-9(3-5-10)6-13-7-11(14)8-13;13-10-6-12(7-10)5-8-1-3-9(4-2-8)11(14)15;;/h2-5,11,14H,6-8H2,1H3;1-4,10,13H,5-7H2,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyIRZPTNLGTRDUDO-UHFFFAOYSA-M
MW452.43 g/mol
LogP-1.96
Rot. Bonds6

About lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide

lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide (PubChem CID 158788671) has the molecular formula C23H29LiN2O7 and a molecular weight of 452.43 g/mol. Its IUPAC name is lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide.

Molecular Properties

Compound Namelithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
PubChem CID158788671
Molecular FormulaC23H29LiN2O7
Molecular Weight452.43 g/mol
Exact Mass452.21
IUPAC Namelithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
SMILESCOC(=O)c1ccc(CN2CC(O)C2)cc1.O=C(O)c1ccc(CN2CC(O)C2)cc1.[Li+].[OH-]
InChIInChI=1S/C12H15NO3.C11H13NO3.Li.H2O/c1-16-12(15)10-4-2-9(3-5-10)6-13-7-11(14)8-13;13-10-6-12(7-10)5-8-1-3-9(4-2-8)11(14)15;;/h2-5,11,14H,6-8H2,1H3;1-4,10,13H,5-7H2,(H,14,15);;1H2/q;;+1;/p-1
InChIKeyIRZPTNLGTRDUDO-UHFFFAOYSA-M
XLogP-1.96
TPSA140.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
azetidin-3-ol;methyl 4-formylbenzoate;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydrochloride
CID 157346627
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637

Frequently Asked Questions

What is the IUPAC name of lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide?
The IUPAC name of lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide (CID 158788671) is lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide.
What is the SMILES notation for lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide?
The canonical SMILES for lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide is COC(=O)c1ccc(CN2CC(O)C2)cc1.O=C(O)c1ccc(CN2CC(O)C2)cc1.[Li+].[OH-].
What is the InChIKey of lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide?
The InChIKey is IRZPTNLGTRDUDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO3.C11H13NO3.Li.H2O/c1-16-12(15)10-4-2-9(3-5-10)6-13-7-11(14)8-13;13-10-6-12(7-10)5-8-1-3-9(4-2-8)11(14)15;;/h2-5,11,14H,6-8H2,1H3;1-4,10,13H,5-7H2,(H,14,15);;1H2/q;;+1;/p-1.
What are the key properties of lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide?
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide has a molecular weight of 452.43 g/mol, XLogP of -1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide is sourced from PubChem (CID 158788671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).