(4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid

C22H24N2O7 — CID 158691447

IUPAC(4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
SMILESO=C1N[C@@H](Cc2ccccc2)[C@@H](C(=O)O)O1.O=C1N[C@@H](Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C11H11NO4.C11H13NO3/c13-10(14)9-8(12-11(15)16-9)6-7-4-2-1-3-5-7;13-7-10-9(12-11(14)15-10)6-8-4-2-1-3-5-8/h1-5,8-9H,6H2,(H,12,15)(H,13,14);1-5,9-10,13H,6-7H2,(H,12,14)/t8-,9-;9-,10+/m00/s1
InChIKeyIGJYXDUFYWCTER-WWCXIWNGSA-N
MW428.44 g/mol
LogP1.49
Rot. Bonds6

About (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid

(4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid (PubChem CID 158691447) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
PubChem CID158691447
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
SMILESO=C1N[C@@H](Cc2ccccc2)[C@@H](C(=O)O)O1.O=C1N[C@@H](Cc2ccccc2)[C@@H](CO)O1
InChIInChI=1S/C11H11NO4.C11H13NO3/c13-10(14)9-8(12-11(15)16-9)6-7-4-2-1-3-5-7;13-7-10-9(12-11(14)15-10)6-8-4-2-1-3-5-8/h1-5,8-9H,6H2,(H,12,15)(H,13,14);1-5,9-10,13H,6-7H2,(H,12,14)/t8-,9-;9-,10+/m00/s1
InChIKeyIGJYXDUFYWCTER-WWCXIWNGSA-N
XLogP1.49
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

5-benzyl-4-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115062429
(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboperoxoic acid
CID 59131647
(4S,5S)-4-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 14023295
5-[(2S)-2-amino-3-phenylpropyl]-4-benzyl-1,3-oxazolidin-2-one
CID 67959001
(4S,5S)-4-benzyl-5-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-1,3-oxazolidin-2-one
CID 15012939
(4R,5S)-5-(hydroxymethyl)-4-[(2-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 10705020
tert-butyl N-[(2R)-1-[(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-phenylpropan-2-yl]carbamate
CID 66874693
(4S,5R)-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one
CID 101245141
(4R)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
CID 155884904
(4S)-4-benzyl-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-oxazolidin-2-one
CID 121233789
(4S,5S)-4-benzyl-5-[(E,2S)-4-iodopent-3-en-2-yl]-1,3-oxazolidin-2-one
CID 135027570
[(4S,5R)-4-benzyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
CID 101065289

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid (CID 158691447) is (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid is O=C1N[C@@H](Cc2ccccc2)[C@@H](C(=O)O)O1.O=C1N[C@@H](Cc2ccccc2)[C@@H](CO)O1.
What is the InChIKey of (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is IGJYXDUFYWCTER-WWCXIWNGSA-N. The full InChI is InChI=1S/C11H11NO4.C11H13NO3/c13-10(14)9-8(12-11(15)16-9)6-7-4-2-1-3-5-7;13-7-10-9(12-11(14)15-10)6-8-4-2-1-3-5-8/h1-5,8-9H,6H2,(H,12,15)(H,13,14);1-5,9-10,13H,6-7H2,(H,12,14)/t8-,9-;9-,10+/m00/s1.
What are the key properties of (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid?
(4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 1.49, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-benzyl-5-(hydroxymethyl)-1,3-oxazolidin-2-one;(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 158691447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).