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

C18H19NO2 — CID 101359341

IUPAC(3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
SMILESC[C@H]1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@@H]1C=O
InChIInChI=1S/C18H19NO2/c1-14-17(13-20)18(16-10-6-3-7-11-16)19(21-14)12-15-8-4-2-5-9-15/h2-11,13-14,17-18H,12H2,1H3/t14-,17-,18-/m1/s1
InChIKeyQYIBHCXSGMNEPY-ZTFGCOKTSA-N
MW281.36 g/mol
LogP3.38
Rot. Bonds4

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

(3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde (PubChem CID 101359341) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
PubChem CID101359341
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name(3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
SMILESC[C@H]1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@@H]1C=O
InChIInChI=1S/C18H19NO2/c1-14-17(13-20)18(16-10-6-3-7-11-16)19(21-14)12-15-8-4-2-5-9-15/h2-11,13-14,17-18H,12H2,1H3/t14-,17-,18-/m1/s1
InChIKeyQYIBHCXSGMNEPY-ZTFGCOKTSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.38
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

Btg-1640
CID 119058013
(3R,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 9965552
(3S,4R)-2-benzyl-4-methyl-3-phenyl-1,2-oxazolidin-5-one
CID 11402901
(3R,4R)-2-benzyl-3-methyl-4-phenyl-1,2-oxazolidin-5-one
CID 12127488
1-[(3S,4S)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluorocyclohexyl]ethanone
CID 168800756
ethyl (3R,4R)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 10979848
ethyl (3R,4S)-2-benzyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 11056031
(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
(3R,3aS,6aR)-2-methyl-3-phenyl-4,5,6,6a-tetrahydro-3H-cyclopenta[d][1,2]oxazole-3a-carbaldehyde
CID 11401994
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde (CID 101359341) is (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde is C[C@H]1ON(Cc2ccccc2)[C@H](c2ccccc2)[C@@H]1C=O.
What is the InChIKey of (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is QYIBHCXSGMNEPY-ZTFGCOKTSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14-17(13-20)18(16-10-6-3-7-11-16)19(21-14)12-15-8-4-2-5-9-15/h2-11,13-14,17-18H,12H2,1H3/t14-,17-,18-/m1/s1.
What are the key properties of (3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
(3S,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde has a molecular weight of 281.36 g/mol, XLogP of 3.38, 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-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 101359341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).