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

C17H16ClNO2 — CID 101359343

IUPAC(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde
SMILESO=C[C@@H]1CON(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c18-16-8-6-14(7-9-16)17-15(11-20)12-21-19(17)10-13-4-2-1-3-5-13/h1-9,11,15,17H,10,12H2/t15-,17-/m1/s1
InChIKeyVYQOQNZKJLJZGP-NVXWUHKLSA-N
MW301.77 g/mol
LogP3.64
Rot. Bonds4

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

(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde (PubChem CID 101359343) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde
PubChem CID101359343
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde
SMILESO=C[C@@H]1CON(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c18-16-8-6-14(7-9-16)17-15(11-20)12-21-19(17)10-13-4-2-1-3-5-13/h1-9,11,15,17H,10,12H2/t15-,17-/m1/s1
InChIKeyVYQOQNZKJLJZGP-NVXWUHKLSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 9965552
(3S,4S,5R)-2-benzyl-3-cyclohexyl-5-methyl-1,2-oxazolidine-4-carbaldehyde
CID 11185312
(3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
CID 11186141
(3S)-2-tert-butyl-3-(4-chlorophenyl)-4,4-dimethyl-1,2-oxazolidin-5-one
CID 11358001
[(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidin-4-yl]methanol
CID 11716435
(3R,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 12174118
(3R,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde
CID 12982844
(3S,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 101359340
(3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 101359341
(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
CID 102227949
(4s,5r)-2-Benzyl-5-ethyl-4-formyl-3-phenylisoxazolidine
CID 129734328
(4s,5r)-2-Benzyl-4-formyl-3-phenyl-5-propylisoxazolidine
CID 129734333

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde (CID 101359343) is (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde is O=C[C@@H]1CON(Cc2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is VYQOQNZKJLJZGP-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-16-8-6-14(7-9-16)17-15(11-20)12-21-19(17)10-13-4-2-1-3-5-13/h1-9,11,15,17H,10,12H2/t15-,17-/m1/s1.
What are the key properties of (3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde?
(3S,4S)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde has a molecular weight of 301.77 g/mol, XLogP of 3.64, 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-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 101359343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).