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

C12H15NO2 — CID 102227948

IUPAC(3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
SMILESC[C@H]1ON(C)[C@H](c2ccccc2)[C@@H]1C=O
InChIInChI=1S/C12H15NO2/c1-9-11(8-14)12(13(2)15-9)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t9-,11-,12-/m1/s1
InChIKeyKQJTWCMTTFBYMD-YUSALJHKSA-N
MW205.26 g/mol
LogP1.81
Rot. Bonds2

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

(3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde (PubChem CID 102227948) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
PubChem CID102227948
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
SMILESC[C@H]1ON(C)[C@H](c2ccccc2)[C@@H]1C=O
InChIInChI=1S/C12H15NO2/c1-9-11(8-14)12(13(2)15-9)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t9-,11-,12-/m1/s1
InChIKeyKQJTWCMTTFBYMD-YUSALJHKSA-N
XLogP1.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.81
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
2-Methyl-4-methylidene-3-phenyl-1,2-oxazolidin-5-one
CID 44409021
(5S)-3-(2-fluorophenyl)-2,5-dimethyl-1,2-oxazolidine-5-carbaldehyde
CID 134964327
(5S)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-1,2-oxazolidine-5-carbaldehyde
CID 134964358
(3R,4S,5R)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 9965552
(3R,4S)-2,4-dimethyl-3-phenyl-5-prop-2-enyl-1,2-oxazolidine
CID 10856930
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde (CID 102227948) is (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde is C[C@H]1ON(C)[C@H](c2ccccc2)[C@@H]1C=O.
What is the InChIKey of (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is KQJTWCMTTFBYMD-YUSALJHKSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-11(8-14)12(13(2)15-9)10-6-4-3-5-7-10/h3-9,11-12H,1-2H3/t9-,11-,12-/m1/s1.
What are the key properties of (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde?
(3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde has a molecular weight of 205.26 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2,5-dimethyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 102227948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).