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

C18H18ClNO2 — CID 11186141

IUPAC(3R,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-XWIAVFTESA-N
MW315.80 g/mol
LogP4.03
Rot. Bonds4

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

(3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde (PubChem CID 11186141) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde
PubChem CID11186141
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(3R,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-XWIAVFTESA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde (CID 11186141) is (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3R,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 (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is CUJBAIKZVZGTMU-XWIAVFTESA-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 (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde?
(3R,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 (3R,4S,5R)-2-benzyl-3-(4-chlorophenyl)-5-methyl-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 11186141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).