4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride

C16H21Cl4NO4Ti — CID 173180549

IUPAC4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
SMILESCC(C)C(CO)C(=O)N1C(=O)OCC1Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C16H21NO4.4ClH.Ti/c1-11(2)14(9-18)15(19)17-13(10-21-16(17)20)8-12-6-4-3-5-7-12;;;;;/h3-7,11,13-14,18H,8-10H2,1-2H3;4*1H;/q;;;;;+4/p-4
InChIKeyNPCHMEABXYBUGQ-UHFFFAOYSA-J
MW481.03 g/mol
LogP-10.15
Rot. Bonds5

About 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride

4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride (PubChem CID 173180549) has the molecular formula C16H21Cl4NO4Ti and a molecular weight of 481.03 g/mol. Its IUPAC name is 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride.

Molecular Properties

Compound Name4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
PubChem CID173180549
Molecular FormulaC16H21Cl4NO4Ti
Molecular Weight481.03 g/mol
Exact Mass478.97
IUPAC Name4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride
SMILESCC(C)C(CO)C(=O)N1C(=O)OCC1Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C16H21NO4.4ClH.Ti/c1-11(2)14(9-18)15(19)17-13(10-21-16(17)20)8-12-6-4-3-5-7-12;;;;;/h3-7,11,13-14,18H,8-10H2,1-2H3;4*1H;/q;;;;;+4/p-4
InChIKeyNPCHMEABXYBUGQ-UHFFFAOYSA-J
XLogP-10.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.03
LogP ≤ 5-10.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(2S)-2-benzyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 10545886
4-benzyl-3-[(2S)-2-ethyl-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 175760920
(4S)-4-benzyl-3-(2-ethyl-3-methylbutanoyl)-1,3-oxazolidin-2-one
CID 155316900
(4S)-4-benzyl-3-[(2S)-2-bromo-3-methylbutanoyl]-1,3-oxazolidin-2-one
CID 14604024
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
(4S)-4-benzyl-3-[(2R,4R)-5-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
CID 101262619
(4S)-4-benzyl-3-[(2R)-2-(hydroxymethyl)butanoyl]-1,3-oxazolidin-2-one
CID 10016346
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797
(3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-4-oxobutanal
CID 14609646
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
4-benzyl-3-(3-bromo-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 76787138

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride?
The IUPAC name of 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride (CID 173180549) is 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride.
What is the SMILES notation for 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride?
The canonical SMILES for 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride is CC(C)C(CO)C(=O)N1C(=O)OCC1Cc1ccccc1.[Cl-].[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride?
The InChIKey is NPCHMEABXYBUGQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H21NO4.4ClH.Ti/c1-11(2)14(9-18)15(19)17-13(10-21-16(17)20)8-12-6-4-3-5-7-12;;;;;/h3-7,11,13-14,18H,8-10H2,1-2H3;4*1H;/q;;;;;+4/p-4.
What are the key properties of 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride?
4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride has a molecular weight of 481.03 g/mol, XLogP of -10.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(hydroxymethyl)-3-methylbutanoyl]-1,3-oxazolidin-2-one;titanium(4+);tetrachloride is sourced from PubChem (CID 173180549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).