lithium 1,3-diazepane-2-carboxylate

C6H11LiN2O2 — CID 139988756

IUPAClithium 1,3-diazepane-2-carboxylate
SMILESO=C([O-])C1NCCCCN1.[Li+]
InChIInChI=1S/C6H12N2O2.Li/c9-6(10)5-7-3-1-2-4-8-5;/h5,7-8H,1-4H2,(H,9,10);/q;+1/p-1
InChIKeySPXQKRNBJFWTOM-UHFFFAOYSA-M
MW150.11 g/mol
LogP-4.96
Rot. Bonds1

About lithium 1,3-diazepane-2-carboxylate

lithium 1,3-diazepane-2-carboxylate (PubChem CID 139988756) has the molecular formula C6H11LiN2O2 and a molecular weight of 150.11 g/mol. Its IUPAC name is lithium 1,3-diazepane-2-carboxylate.

Molecular Properties

Compound Namelithium 1,3-diazepane-2-carboxylate
PubChem CID139988756
Molecular FormulaC6H11LiN2O2
Molecular Weight150.11 g/mol
Exact Mass150.10
IUPAC Namelithium 1,3-diazepane-2-carboxylate
SMILESO=C([O-])C1NCCCCN1.[Li+]
InChIInChI=1S/C6H12N2O2.Li/c9-6(10)5-7-3-1-2-4-8-5;/h5,7-8H,1-4H2,(H,9,10);/q;+1/p-1
InChIKeySPXQKRNBJFWTOM-UHFFFAOYSA-M
XLogP-4.96
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.11
LogP ≤ 5-4.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

lithium (2S)-pyrrolidine-2-carboxylate
CID 23691818
dilithium bis((2S)-pyrrolidine-2-carboxylate)
CID 169095564
sodium (2S)-piperidine-2-carboxylate
CID 23691892
potassium (2S)-pyrrolidine-2-carboxylate
CID 23681229
copper (2S)-pyrrolidine-2-carboxylate
CID 172711249
azanium (2S)-pyrrolidine-2-carboxylate
CID 141355095
bis[(2S)-piperidin-2-yl]methanone
CID 174971247
potassium aziridine-2-carboxylate
CID 23673795
(2R)-piperidine-2-carboxylic acid
CID 10725378
propan-2-one;pyrrolidine
CID 67819673
azacyclohenicosane-2-carboxylic acid
CID 22341743
(2S)-pyrrolidine-2-carboxylate;tetrapropylazanium
CID 24866401

Frequently Asked Questions

What is the IUPAC name of lithium 1,3-diazepane-2-carboxylate?
The IUPAC name of lithium 1,3-diazepane-2-carboxylate (CID 139988756) is lithium 1,3-diazepane-2-carboxylate.
What is the SMILES notation for lithium 1,3-diazepane-2-carboxylate?
The canonical SMILES for lithium 1,3-diazepane-2-carboxylate is O=C([O-])C1NCCCCN1.[Li+].
What is the InChIKey of lithium 1,3-diazepane-2-carboxylate?
The InChIKey is SPXQKRNBJFWTOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N2O2.Li/c9-6(10)5-7-3-1-2-4-8-5;/h5,7-8H,1-4H2,(H,9,10);/q;+1/p-1.
What are the key properties of lithium 1,3-diazepane-2-carboxylate?
lithium 1,3-diazepane-2-carboxylate has a molecular weight of 150.11 g/mol, XLogP of -4.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,3-diazepane-2-carboxylate is sourced from PubChem (CID 139988756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).