(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one

C12H15NO4 — CID 70601041

IUPAC(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one
SMILESO=C1O[C@H](C(O)O)CCN1Cc1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(15)10-6-7-13(12(16)17-10)8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-/m0/s1
InChIKeyPPHFKBUODRWSKG-JTQLQIEISA-N
MW237.26 g/mol
LogP0.71
Rot. Bonds3

About (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one

(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one (PubChem CID 70601041) has the molecular formula C12H15NO4 and a molecular weight of 237.26 g/mol. Its IUPAC name is (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one
PubChem CID70601041
Molecular FormulaC12H15NO4
Molecular Weight237.26 g/mol
Exact Mass237.10
IUPAC Name(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one
SMILESO=C1O[C@H](C(O)O)CCN1Cc1ccccc1
InChIInChI=1S/C12H15NO4/c14-11(15)10-6-7-13(12(16)17-10)8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-/m0/s1
InChIKeyPPHFKBUODRWSKG-JTQLQIEISA-N
XLogP0.71
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

3-benzyl-6-(2-hydroxyethyl)-1,3-oxazinan-2-one
CID 117274608
3-benzyl-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010446
(5R)-3-benzyl-5-[(1R)-1-hydroxybutyl]-1,3-oxazolidin-2-one
CID 50901183
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
(5S)-3-benzyl-2-oxo-1,3-oxazolidine-5-carbaldehyde
CID 10954695
3-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 58532625
1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
CID 59305555
3-benzyl-5-(2-chloropropyl)-1,3-oxazolidin-2-one
CID 161152450
(3S)-1-benzyl-3-[(S)-hydroxy(phenyl)methyl]piperidin-2-one
CID 166440267
(4S)-1-benzyl-4-propan-2-ylpiperidin-2-one
CID 171430314
(1-benzylpyrrolidin-2-yl)methanediol;hydrochloride
CID 22235333

Frequently Asked Questions

What is the IUPAC name of (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one (CID 70601041) is (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one is O=C1O[C@H](C(O)O)CCN1Cc1ccccc1.
What is the InChIKey of (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one?
The InChIKey is PPHFKBUODRWSKG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c14-11(15)10-6-7-13(12(16)17-10)8-9-4-2-1-3-5-9/h1-5,10-11,14-15H,6-8H2/t10-/m0/s1.
What are the key properties of (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one?
(6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one has a molecular weight of 237.26 g/mol, XLogP of 0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-benzyl-6-(dihydroxymethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 70601041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).