(3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde

C17H17NO2 — CID 101359340

IUPAC(3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
SMILESO=C[C@@H]1CON(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO2/c19-12-16-13-20-18(11-14-7-3-1-4-8-14)17(16)15-9-5-2-6-10-15/h1-10,12,16-17H,11,13H2/t16-,17-/m1/s1
InChIKeyYQDSALPUAQSGHT-IAGOWNOFSA-N
MW267.33 g/mol
LogP2.99
Rot. Bonds4

About (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde

(3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde (PubChem CID 101359340) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
PubChem CID101359340
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
SMILESO=C[C@@H]1CON(Cc2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H17NO2/c19-12-16-13-20-18(11-14-7-3-1-4-8-14)17(16)15-9-5-2-6-10-15/h1-10,12,16-17H,11,13H2/t16-,17-/m1/s1
InChIKeyYQDSALPUAQSGHT-IAGOWNOFSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde (CID 101359340) is (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde is O=C[C@@H]1CON(Cc2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is YQDSALPUAQSGHT-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H17NO2/c19-12-16-13-20-18(11-14-7-3-1-4-8-14)17(16)15-9-5-2-6-10-15/h1-10,12,16-17H,11,13H2/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
(3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde has a molecular weight of 267.33 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 101359340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).