lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate

C18H22LiNO5 — CID 25176121

IUPAClithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate
SMILESCC[C@@H]1N(C(=O)[C@H]2COc3ccccc3O2)CCCC1(C)C(=O)[O-].[Li+]
InChIInChI=1S/C18H23NO5.Li/c1-3-15-18(2,17(21)22)9-6-10-19(15)16(20)14-11-23-12-7-4-5-8-13(12)24-14;/h4-5,7-8,14-15H,3,6,9-11H2,1-2H3,(H,21,22);/q;+1/p-1/t14-,15+,18?;/m1./s1
InChIKeyRQEAKUGJKKBNLT-JIAGCHIDSA-M
MW339.32 g/mol
LogP-2.01
Rot. Bonds3

About lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate

lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate (PubChem CID 25176121) has the molecular formula C18H22LiNO5 and a molecular weight of 339.32 g/mol. Its IUPAC name is lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namelithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate
PubChem CID25176121
Molecular FormulaC18H22LiNO5
Molecular Weight339.32 g/mol
Exact Mass339.17
IUPAC Namelithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate
SMILESCC[C@@H]1N(C(=O)[C@H]2COc3ccccc3O2)CCCC1(C)C(=O)[O-].[Li+]
InChIInChI=1S/C18H23NO5.Li/c1-3-15-18(2,17(21)22)9-6-10-19(15)16(20)14-11-23-12-7-4-5-8-13(12)24-14;/h4-5,7-8,14-15H,3,6,9-11H2,1-2H3,(H,21,22);/q;+1/p-1/t14-,15+,18?;/m1./s1
InChIKeyRQEAKUGJKKBNLT-JIAGCHIDSA-M
XLogP-2.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate with MolForge

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 94196521
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428008
lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
CID 66727429
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(2S)-1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263820
2,3-dihydro-1,4-benzodioxin-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62467002
2,3-dihydro-1,4-benzodioxin-3-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 47163096
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
2-cyclohexyl-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 51150219
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone
CID 123170030
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602567

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate?
The IUPAC name of lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate (CID 25176121) is lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate?
The canonical SMILES for lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate is CC[C@@H]1N(C(=O)[C@H]2COc3ccccc3O2)CCCC1(C)C(=O)[O-].[Li+].
What is the InChIKey of lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate?
The InChIKey is RQEAKUGJKKBNLT-JIAGCHIDSA-M. The full InChI is InChI=1S/C18H23NO5.Li/c1-3-15-18(2,17(21)22)9-6-10-19(15)16(20)14-11-23-12-7-4-5-8-13(12)24-14;/h4-5,7-8,14-15H,3,6,9-11H2,1-2H3,(H,21,22);/q;+1/p-1/t14-,15+,18?;/m1./s1.
What are the key properties of lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate?
lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate has a molecular weight of 339.32 g/mol, XLogP of -2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 25176121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).