(4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde

C15H17NO4 — CID 11346401

IUPAC(4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde
SMILESC=C[C@@H](O)[C@]1(C=O)[C@H](C)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-13(18)15(10-17)11(2)20-14(19)16(15)9-12-7-5-4-6-8-12/h3-8,10-11,13,18H,1,9H2,2H3/t11-,13+,15-/m0/s1
InChIKeyUYBNKHUZJIFIMT-LNSITVRQSA-N
MW275.30 g/mol
LogP1.51
Rot. Bonds5

About (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde

(4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde (PubChem CID 11346401) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde
PubChem CID11346401
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name(4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde
SMILESC=C[C@@H](O)[C@]1(C=O)[C@H](C)OC(=O)N1Cc1ccccc1
InChIInChI=1S/C15H17NO4/c1-3-13(18)15(10-17)11(2)20-14(19)16(15)9-12-7-5-4-6-8-12/h3-8,10-11,13,18H,1,9H2,2H3/t11-,13+,15-/m0/s1
InChIKeyUYBNKHUZJIFIMT-LNSITVRQSA-N
XLogP1.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1'S,2'S,4S,4'R,5S,5'R)-3,6'-dibenzyl-5-methyl-2-oxo-2',4'-bis(phenylmethoxy)spiro[1,3-oxazolidine-4,3'-6-azabicyclo[3.1.0]hexane]-1'-carbaldehyde
CID 101402984
(3aR,7R,7aR)-3-benzyl-3a-cyclobutyl-7-methyl-5,6,7,7a-tetrahydro-4H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 91194660
(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one
CID 70601041
3-benzyl-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 4916828
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
CID 146267205
4-benzyl-5-hydroxy-3-methyl-1,3,4-oxadiazolidin-2-one
CID 86643537
(4S,5S)-3-benzyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11086728
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777
(3aS,6S,7aS)-1-benzyl-7a-methyl-6-propan-2-yloxy-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
CID 102328805
(2R,5S)-3-benzyl-2,5-dimethyl-2-(2-oxopropyl)-1,3-oxazolidin-4-one
CID 101241718
(5R)-3-benzyl-5-[(1R)-1-hydroxybutyl]-1,3-oxazolidin-2-one
CID 50901183
1,3-dibenzyl-6-ethyl-6-methylpiperazine-2,5-dione
CID 64902315

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde?
The IUPAC name of (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde (CID 11346401) is (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde?
The canonical SMILES for (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde is C=C[C@@H](O)[C@]1(C=O)[C@H](C)OC(=O)N1Cc1ccccc1.
What is the InChIKey of (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde?
The InChIKey is UYBNKHUZJIFIMT-LNSITVRQSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-13(18)15(10-17)11(2)20-14(19)16(15)9-12-7-5-4-6-8-12/h3-8,10-11,13,18H,1,9H2,2H3/t11-,13+,15-/m0/s1.
What are the key properties of (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde?
(4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde has a molecular weight of 275.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-benzyl-4-[(1R)-1-hydroxyprop-2-enyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 11346401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).