lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate

C16H20LiNO4 — CID 66727429

IUPAClithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
SMILESC[C@]1(C(=O)[O-])CCCN(C[C@H]2COc3ccccc3O2)C1.[Li+]
InChIInChI=1S/C16H21NO4.Li/c1-16(15(18)19)7-4-8-17(11-16)9-12-10-20-13-5-2-3-6-14(13)21-12;/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19);/q;+1/p-1/t12-,16-;/m0./s1
InChIKeyGUXDENFNBQGAKI-MIRNQTQTSA-M
MW297.28 g/mol
LogP-2.32
Rot. Bonds3

About lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate

lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate (PubChem CID 66727429) has the molecular formula C16H20LiNO4 and a molecular weight of 297.28 g/mol. Its IUPAC name is lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Namelithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
PubChem CID66727429
Molecular FormulaC16H20LiNO4
Molecular Weight297.28 g/mol
Exact Mass297.16
IUPAC Namelithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate
SMILESC[C@]1(C(=O)[O-])CCCN(C[C@H]2COc3ccccc3O2)C1.[Li+]
InChIInChI=1S/C16H21NO4.Li/c1-16(15(18)19)7-4-8-17(11-16)9-12-10-20-13-5-2-3-6-14(13)21-12;/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19);/q;+1/p-1/t12-,16-;/m0./s1
InChIKeyGUXDENFNBQGAKI-MIRNQTQTSA-M
XLogP-2.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 5-2.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
The IUPAC name of lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate (CID 66727429) is lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
The canonical SMILES for lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate is C[C@]1(C(=O)[O-])CCCN(C[C@H]2COc3ccccc3O2)C1.[Li+].
What is the InChIKey of lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
The InChIKey is GUXDENFNBQGAKI-MIRNQTQTSA-M. The full InChI is InChI=1S/C16H21NO4.Li/c1-16(15(18)19)7-4-8-17(11-16)9-12-10-20-13-5-2-3-6-14(13)21-12;/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19);/q;+1/p-1/t12-,16-;/m0./s1.
What are the key properties of lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate?
lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate has a molecular weight of 297.28 g/mol, XLogP of -2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 66727429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).