(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde

C18H18ClNO2 — CID 102227949

IUPAC(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
SMILESC[C@H]1ON(Cc2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H]1C=O
InChIInChI=1S/C18H18ClNO2/c1-13-17(12-21)18(15-7-9-16(19)10-8-15)20(22-13)11-14-5-3-2-4-6-14/h2-10,12-13,17-18H,11H2,1H3/t13-,17-,18-/m1/s1
InChIKeyCUJBAIKZVZGTMU-FSPWUOQZSA-N
MW315.80 g/mol
LogP4.03
Rot. Bonds4

About (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde

(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde (PubChem CID 102227949) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
PubChem CID102227949
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
SMILESC[C@H]1ON(Cc2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H]1C=O
InChIInChI=1S/C18H18ClNO2/c1-13-17(12-21)18(15-7-9-16(19)10-8-15)20(22-13)11-14-5-3-2-4-6-14/h2-10,12-13,17-18H,11H2,1H3/t13-,17-,18-/m1/s1
InChIKeyCUJBAIKZVZGTMU-FSPWUOQZSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.03
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
(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)-2-benzyl-3-(4-chlorophenyl)-1,2-oxazolidine-4-carbaldehyde
CID 101359343
(3R,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 102149763
(3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 102227948
(4s,5r)-2-Benzyl-5-ethyl-4-formyl-3-phenylisoxazolidine
CID 129734328

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde (CID 102227949) is (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde is C[C@H]1ON(Cc2ccccc2)[C@H](c2ccc(Cl)cc2)[C@@H]1C=O.
What is the InChIKey of (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is CUJBAIKZVZGTMU-FSPWUOQZSA-N. The full InChI is InChI=1S/C18H18ClNO2/c1-13-17(12-21)18(15-7-9-16(19)10-8-15)20(22-13)11-14-5-3-2-4-6-14/h2-10,12-13,17-18H,11H2,1H3/t13-,17-,18-/m1/s1.
What are the key properties of (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
(3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde has a molecular weight of 315.80 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 102227949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).