lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate

C21H29LiN2O5 — CID 164670015

IUPAClithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate
SMILESCC1=C([O-])ON(Cc2ccccc2)C1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C21H30N2O5.Li/c1-14-17(22(28-18(14)24)12-15-10-8-7-9-11-15)16-13-26-21(5,6)23(16)19(25)27-20(2,3)4;/h7-11,16-17,24H,12-13H2,1-6H3;/q;+1/p-1/t16-,17?;/m0./s1
InChIKeyWXGLRXIWNNRGCD-KHTASDDNSA-M
MW396.41 g/mol
LogP-0.23
Rot. Bonds3

About lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate

lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate (PubChem CID 164670015) has the molecular formula C21H29LiN2O5 and a molecular weight of 396.41 g/mol. Its IUPAC name is lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate.

Molecular Properties

Compound Namelithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate
PubChem CID164670015
Molecular FormulaC21H29LiN2O5
Molecular Weight396.41 g/mol
Exact Mass396.22
IUPAC Namelithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate
SMILESCC1=C([O-])ON(Cc2ccccc2)C1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C21H30N2O5.Li/c1-14-17(22(28-18(14)24)12-15-10-8-7-9-11-15)16-13-26-21(5,6)23(16)19(25)27-20(2,3)4;/h7-11,16-17,24H,12-13H2,1-6H3;/q;+1/p-1/t16-,17?;/m0./s1
InChIKeyWXGLRXIWNNRGCD-KHTASDDNSA-M
XLogP-0.23
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
CID 88041450
N-Benzyl-N-cyclopentyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-YL]acetamide
CID 72901400
1,1-Dimethylethyl (3S)-3-((3R)-tetrahydrofuran-3-yl{[2-(trifluoromethyl)phenyl]methyl}amino)pyrrolidine-1-carboxylate
CID 86609373
1,1-dimethylethyl (3R)-3-((3R)-tetrahydrofuran-3-yl{[2-(trifluoromethyl)phenyl]-methyl}amino)pyrrolidine-1-carboxylate
CID 86609374
[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl] (6S)-4,5-bis(ethenyl)-6-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155741966
(4R)-3-[(2R)-3-methyl-1-nitrobutan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10588639
tert-butyl (4R)-4-[(1S)-1-[benzyl(hydroxy)amino]-3-trimethylsilylprop-2-ynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10646397
(4R)-3-[(2R)-1-nitropentan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10731281
tert-butyl (4R)-4-[(1S)-1-[benzyl(hydroxy)amino]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10948103
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]pyrrolidine-1-carboxylate
CID 10991200
N-benzyl-1-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methanimine oxide
CID 11110418
tert-butyl (2S,4S)-2-[methoxy(methyl)carbamoyl]-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 11151845

Frequently Asked Questions

What is the IUPAC name of lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate?
The IUPAC name of lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate (CID 164670015) is lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate.
What is the SMILES notation for lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate?
The canonical SMILES for lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate is CC1=C([O-])ON(Cc2ccccc2)C1[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.[Li+].
What is the InChIKey of lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate?
The InChIKey is WXGLRXIWNNRGCD-KHTASDDNSA-M. The full InChI is InChI=1S/C21H30N2O5.Li/c1-14-17(22(28-18(14)24)12-15-10-8-7-9-11-15)16-13-26-21(5,6)23(16)19(25)27-20(2,3)4;/h7-11,16-17,24H,12-13H2,1-6H3;/q;+1/p-1/t16-,17?;/m0./s1.
What are the key properties of lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate?
lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate has a molecular weight of 396.41 g/mol, XLogP of -0.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-benzyl-3-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-4-methyl-3H-1,2-oxazol-5-olate is sourced from PubChem (CID 164670015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).