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

C13H17NO2 — CID 134983932

IUPAC(3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde
SMILESCc1ccc([C@@H]2[C@H](C=O)[C@@H](C)ON2C)cc1
InChIInChI=1S/C13H17NO2/c1-9-4-6-11(7-5-9)13-12(8-15)10(2)16-14(13)3/h4-8,10,12-13H,1-3H3/t10-,12-,13-/m1/s1
InChIKeyGKZBPJOUECMUPL-RAIGVLPGSA-N
MW219.28 g/mol
LogP2.12
Rot. Bonds2

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

(3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde (PubChem CID 134983932) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde
PubChem CID134983932
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde
SMILESCc1ccc([C@@H]2[C@H](C=O)[C@@H](C)ON2C)cc1
InChIInChI=1S/C13H17NO2/c1-9-4-6-11(7-5-9)13-12(8-15)10(2)16-14(13)3/h4-8,10,12-13H,1-3H3/t10-,12-,13-/m1/s1
InChIKeyGKZBPJOUECMUPL-RAIGVLPGSA-N
XLogP2.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.12
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 (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde?
The IUPAC name of (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde (CID 134983932) is (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde?
The canonical SMILES for (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde is Cc1ccc([C@@H]2[C@H](C=O)[C@@H](C)ON2C)cc1.
What is the InChIKey of (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde?
The InChIKey is GKZBPJOUECMUPL-RAIGVLPGSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-4-6-11(7-5-9)13-12(8-15)10(2)16-14(13)3/h4-8,10,12-13H,1-3H3/t10-,12-,13-/m1/s1.
What are the key properties of (3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde?
(3S,4S,5R)-2,5-dimethyl-3-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde has a molecular weight of 219.28 g/mol, XLogP of 2.12, 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-(4-methylphenyl)-1,2-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 134983932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).