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Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide

C13H21LiN2O — CID 23691350

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAClithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide
SMILESCOC[C@@H]1CCCN1[N-]C1=CCCC(C)=C1.[Li+]
InChIInChI=1S/C13H21N2O.Li/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2;/h6,9,13H,3-5,7-8,10H2,1-2H3;/q-1;+1/t13-;/m0./s1
InChIKeyAJWBHRVGAICENS-ZOWNYOTGSA-N
MW228.26 g/mol
LogP0.01
Rot. Bonds4

About Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide

Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide (PubChem CID 23691350) has the molecular formula C13H21LiN2O and a molecular weight of 228.26 g/mol. Its IUPAC name is lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide.

Molecular Properties

Compound NameLithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide
PubChem CID23691350
Molecular FormulaC13H21LiN2O
Molecular Weight228.26 g/mol
Exact Mass228.18
IUPAC Namelithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide
SMILESCOC[C@@H]1CCCN1[N-]C1=CCCC(C)=C1.[Li+]
InChIInChI=1S/C13H21N2O.Li/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2;/h6,9,13H,3-5,7-8,10H2,1-2H3;/q-1;+1/t13-;/m0./s1
InChIKeyAJWBHRVGAICENS-ZOWNYOTGSA-N
XLogP0.01
TPSA26.57 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide?
The IUPAC name of Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide (CID 23691350) is lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide.
What is the SMILES notation for Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide?
The canonical SMILES for Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide is COC[C@@H]1CCCN1[N-]C1=CCCC(C)=C1.[Li+].
What is the InChIKey of Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide?
The InChIKey is AJWBHRVGAICENS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H21N2O.Li/c1-11-5-3-6-12(9-11)14-15-8-4-7-13(15)10-16-2;/h6,9,13H,3-5,7-8,10H2,1-2H3;/q-1;+1/t13-;/m0./s1.
What are the key properties of Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide?
Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide has a molecular weight of 228.26 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium [(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(5-methylcyclohexa-1,5-dien-1-yl)azanide is sourced from PubChem (CID 23691350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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