lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate

C34H48LiN3O6 — CID 134879073

IUPAClithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)CN(C(=O)O[CH-][C@H](CCOC(=O)N2CC(C)(C)OC2(C)C)N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O1.[Li+]
InChIInChI=1S/C34H48N3O6.Li/c1-31(2)24-36(33(5,6)42-31)29(38)40-20-19-28(23-41-30(39)37-25-32(3,4)43-34(37,7)8)35(21-26-15-11-9-12-16-26)22-27-17-13-10-14-18-27;/h9-18,23,28H,19-22,24-25H2,1-8H3;/q-1;+1/t28-;/m0./s1
InChIKeyBETGZBKEUHEKFB-JCOPYZAKSA-N
MW601.71 g/mol
LogP3.58
Rot. Bonds10

About lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate

lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134879073) has the molecular formula C34H48LiN3O6 and a molecular weight of 601.71 g/mol. Its IUPAC name is lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namelithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134879073
Molecular FormulaC34H48LiN3O6
Molecular Weight601.71 g/mol
Exact Mass601.37
IUPAC Namelithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)CN(C(=O)O[CH-][C@H](CCOC(=O)N2CC(C)(C)OC2(C)C)N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O1.[Li+]
InChIInChI=1S/C34H48N3O6.Li/c1-31(2)24-36(33(5,6)42-31)29(38)40-20-19-28(23-41-30(39)37-25-32(3,4)43-34(37,7)8)35(21-26-15-11-9-12-16-26)22-27-17-13-10-14-18-27;/h9-18,23,28H,19-22,24-25H2,1-8H3;/q-1;+1/t28-;/m0./s1
InChIKeyBETGZBKEUHEKFB-JCOPYZAKSA-N
XLogP3.58
TPSA80.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S)-3-(dibenzylamino)-4-phenylsulfanyl-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134937967
[(3S)-3-(dibenzylamino)-5-oxo-4-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyheptyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134924728
2-[benzyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 20993417
[(2R,3S)-3-(dibenzylamino)-5-methylhexan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 14945800
[(2S,5S)-2-(dibenzylamino)-5-(2,2,4,4-tetramethyl-1,3-oxazolidine-3-carbonyl)oxyhexyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 134973276
benzyl 4,4-dimethyl-1,3-oxazolidine-3-carboxylate
CID 110740655
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
[(2R)-3-cyclopropyl-2-(dibenzylamino)propyl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 102092048
[(2S,3R)-3-(dibenzylamino)-1-methoxy-1-oxopentan-2-yl] 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 101080526
2-[benzyl(1-cyclopropylethyl)amino]-N-(2-methoxyethylcarbamoyl)acetamide
CID 51249740
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
methyl N-[(2S)-2-(dibenzylamino)propyl]carbamate
CID 10913976

Frequently Asked Questions

What is the IUPAC name of lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate (CID 134879073) is lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate is CC1(C)CN(C(=O)O[CH-][C@H](CCOC(=O)N2CC(C)(C)OC2(C)C)N(Cc2ccccc2)Cc2ccccc2)C(C)(C)O1.[Li+].
What is the InChIKey of lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BETGZBKEUHEKFB-JCOPYZAKSA-N. The full InChI is InChI=1S/C34H48N3O6.Li/c1-31(2)24-36(33(5,6)42-31)29(38)40-20-19-28(23-41-30(39)37-25-32(3,4)43-34(37,7)8)35(21-26-15-11-9-12-16-26)22-27-17-13-10-14-18-27;/h9-18,23,28H,19-22,24-25H2,1-8H3;/q-1;+1/t28-;/m0./s1.
What are the key properties of lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate?
lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 601.71 g/mol, XLogP of 3.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [(3S)-3-(dibenzylamino)-4-(2,2,5,5-tetramethyl-1,3-oxazolidine-3-carbonyl)oxybutyl] 2,2,5,5-tetramethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134879073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).