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

C14H17NO3 — CID 18651250

IUPAC(4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde
SMILESCC(=O)N1[C@H](C=O)[C@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C14H17NO3/c1-10(17)15-12(9-16)13(18-14(15,2)3)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-,13+/m1/s1
InChIKeySCVJURAHBOGEJF-OLZOCXBDSA-N
MW247.29 g/mol
LogP1.91
Rot. Bonds2

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

(4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde (PubChem CID 18651250) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde.

Molecular Properties

Compound Name(4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde
PubChem CID18651250
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde
SMILESCC(=O)N1[C@H](C=O)[C@H](c2ccccc2)OC1(C)C
InChIInChI=1S/C14H17NO3/c1-10(17)15-12(9-16)13(18-14(15,2)3)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-,13+/m1/s1
InChIKeySCVJURAHBOGEJF-OLZOCXBDSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde?
The IUPAC name of (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde (CID 18651250) is (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde.
What is the SMILES notation for (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde?
The canonical SMILES for (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde is CC(=O)N1[C@H](C=O)[C@H](c2ccccc2)OC1(C)C.
What is the InChIKey of (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde?
The InChIKey is SCVJURAHBOGEJF-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(17)15-12(9-16)13(18-14(15,2)3)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3/t12-,13+/m1/s1.
What are the key properties of (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde?
(4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde has a molecular weight of 247.29 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-acetyl-2,2-dimethyl-5-phenyl-1,3-oxazolidine-4-carbaldehyde is sourced from PubChem (CID 18651250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).