(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one

C22H25NO4Se — CID 59910073

IUPAC(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one
SMILESC[C@@H](C(=O)N1C(=[Se])OC[C@@H]1Cc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H25NO4Se/c1-16(20(24)15-26-13-18-10-6-3-7-11-18)21(25)23-19(14-27-22(23)28)12-17-8-4-2-5-9-17/h2-11,16,19-20,24H,12-15H2,1H3/t16-,19+,20+/m1/s1
InChIKeyPDOYZNJBYZZYOE-UXPWSPDFSA-N
MW446.41 g/mol
LogP1.93
Rot. Bonds8

About (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one

(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one (PubChem CID 59910073) has the molecular formula C22H25NO4Se and a molecular weight of 446.41 g/mol. Its IUPAC name is (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one
PubChem CID59910073
Molecular FormulaC22H25NO4Se
Molecular Weight446.41 g/mol
Exact Mass447.09
IUPAC Name(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one
SMILESC[C@@H](C(=O)N1C(=[Se])OC[C@@H]1Cc1ccccc1)[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H25NO4Se/c1-16(20(24)15-26-13-18-10-6-3-7-11-18)21(25)23-19(14-27-22(23)28)12-17-8-4-2-5-9-17/h2-11,16,19-20,24H,12-15H2,1H3/t16-,19+,20+/m1/s1
InChIKeyPDOYZNJBYZZYOE-UXPWSPDFSA-N
XLogP1.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one
CID 101004742
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4R)-4-benzyl-3-[(2R,3S,5S)-3,5,6-trihydroxy-2-methylhexanoyl]-1,3-oxazolidin-2-one
CID 11782674
(4R,5S)-3-[(2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11176533
(4R)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-propanoyl-1,3-oxazolidin-2-one
CID 158224516
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
benzyl (2S,3S)-3-[(4R)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-methyl-5-phenylpentanoate
CID 10323107
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102386100
(4R)-4-benzyl-3-[(E,2S,3S)-3-hydroxy-2-methylhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11266657
(4S)-4-benzyl-3-[(E,2S)-2,4-dimethyl-6-phenylmethoxyhex-4-enoyl]-1,3-oxazolidin-2-one
CID 11661446
4-benzyl-3-(4-fluoro-3-hydroxy-2,6-dimethylhept-4-enoyl)-1,3-oxazolidin-2-one
CID 123563024

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one?
The IUPAC name of (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one (CID 59910073) is (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one.
What is the SMILES notation for (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one?
The canonical SMILES for (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one is C[C@@H](C(=O)N1C(=[Se])OC[C@@H]1Cc1ccccc1)[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one?
The InChIKey is PDOYZNJBYZZYOE-UXPWSPDFSA-N. The full InChI is InChI=1S/C22H25NO4Se/c1-16(20(24)15-26-13-18-10-6-3-7-11-18)21(25)23-19(14-27-22(23)28)12-17-8-4-2-5-9-17/h2-11,16,19-20,24H,12-15H2,1H3/t16-,19+,20+/m1/s1.
What are the key properties of (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one?
(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one has a molecular weight of 446.41 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 59910073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).