(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one

C21H22N2O4 — CID 10761399

IUPAC(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@]1(CO)[C@H](N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-21(14-24)18(19(25)22(21)12-15-8-4-2-5-9-15)23-17(13-27-20(23)26)16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3/t17-,18-,21-/m1/s1
InChIKeySEYQXQLZISXNML-DBXWQHBBSA-N
MW366.42 g/mol
LogP2.34
Rot. Bonds5

About (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 10761399) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID10761399
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@]1(CO)[C@H](N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H22N2O4/c1-21(14-24)18(19(25)22(21)12-15-8-4-2-5-9-15)23-17(13-27-20(23)26)16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3/t17-,18-,21-/m1/s1
InChIKeySEYQXQLZISXNML-DBXWQHBBSA-N
XLogP2.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2R,3S)-1-benzyl-2-[2-(3-methoxyphenyl)ethyl]-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 18608249
(4S)-3-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 11689154
3-[1-benzyl-2-[2-(furan-2-yl)ethyl]-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 14314974
(4S)-3-[(2R,3S)-1-methyl-2-(2-methylpropyl)-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 23251083
(4S)-3-[(2R,3R)-1-benzyl-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 10552752
(4S)-3-[(2R,3S)-1-benzyl-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 14281572
(4R)-3-[(2S,4S)-5-oxo-4-phenylmethoxyoxolan-2-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 11462329
(5S,10bR)-10-hydroxy-5-phenyl-1,5,6,10b-tetrahydro-[1,3]oxazolo[4,3-a]isoquinolin-3-one
CID 102344135
(4R)-3-[[2-[[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]methyl]-4-phenyl-1,3-oxazolidin-2-one
CID 138601240
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
(4S)-3-[4-(aminomethyl)cyclohexyl]-4-phenyl-1,3-oxazolidin-2-one
CID 143706107
(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 10761399) is (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one is C[C@@]1(CO)[C@H](N2C(=O)OC[C@@H]2c2ccccc2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SEYQXQLZISXNML-DBXWQHBBSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(14-24)18(19(25)22(21)12-15-8-4-2-5-9-15)23-17(13-27-20(23)26)16-10-6-3-7-11-16/h2-11,17-18,24H,12-14H2,1H3/t17-,18-,21-/m1/s1.
What are the key properties of (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 366.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-1-benzyl-2-(hydroxymethyl)-2-methyl-4-oxoazetidin-3-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10761399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).