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

C19H27NO4Se — CID 101004742

IUPAC(2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one
SMILESCCCCOC[C@@H](O)[C@@H](C)C(=O)N1C(=[Se])OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H27NO4Se/c1-3-4-10-23-13-17(21)14(2)18(22)20-16(12-24-19(20)25)11-15-8-6-5-7-9-15/h5-9,14,16-17,21H,3-4,10-13H2,1-2H3/t14-,16+,17-/m1/s1
InChIKeyYSWIDSWUFJUYCF-HYVNUMGLSA-N
MW412.39 g/mol
LogP1.53
Rot. Bonds9

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

(2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one (PubChem CID 101004742) has the molecular formula C19H27NO4Se and a molecular weight of 412.39 g/mol. Its IUPAC name is (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one
PubChem CID101004742
Molecular FormulaC19H27NO4Se
Molecular Weight412.39 g/mol
Exact Mass413.11
IUPAC Name(2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one
SMILESCCCCOC[C@@H](O)[C@@H](C)C(=O)N1C(=[Se])OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H27NO4Se/c1-3-4-10-23-13-17(21)14(2)18(22)20-16(12-24-19(20)25)11-15-8-6-5-7-9-15/h5-9,14,16-17,21H,3-4,10-13H2,1-2H3/t14-,16+,17-/m1/s1
InChIKeyYSWIDSWUFJUYCF-HYVNUMGLSA-N
XLogP1.53
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-4-phenylmethoxybutan-1-one
CID 59910073
4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyldecanoyl]-1,3-oxazolidin-2-one
CID 129245127
(4S)-4-benzyl-3-[(2S,3S)-3-butoxy-4,4-dimethoxy-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 90320710
(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
(4R)-4-benzyl-3-[(2R,3S,5S)-3,5,6-trihydroxy-2-methylhexanoyl]-1,3-oxazolidin-2-one
CID 11782674
2-phenyl-1-[(4S)-4-propyl-2-selanylidene-1,3-oxazolidin-3-yl]propan-1-one
CID 10448903
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
4-benzyl-3-(2-methyldecanoyl)-1,3-oxazolidin-2-one
CID 74430125
(2R,4S,5R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4-dimethylheptane-1,3-dione
CID 10991632
(4R)-4-benzyl-3-[(2R)-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 10318531
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one?
The IUPAC name of (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one (CID 101004742) is (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one.
What is the SMILES notation for (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one?
The canonical SMILES for (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one is CCCCOC[C@@H](O)[C@@H](C)C(=O)N1C(=[Se])OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one?
The InChIKey is YSWIDSWUFJUYCF-HYVNUMGLSA-N. The full InChI is InChI=1S/C19H27NO4Se/c1-3-4-10-23-13-17(21)14(2)18(22)20-16(12-24-19(20)25)11-15-8-6-5-7-9-15/h5-9,14,16-17,21H,3-4,10-13H2,1-2H3/t14-,16+,17-/m1/s1.
What are the key properties of (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one?
(2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one has a molecular weight of 412.39 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-[(4S)-4-benzyl-2-selanylidene-1,3-oxazolidin-3-yl]-4-butoxy-3-hydroxy-2-methylbutan-1-one is sourced from PubChem (CID 101004742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).