(4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one

C13H14ClNO4 — CID 171188823

IUPAC(4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H14ClNO4/c1-13(2)5-17-12(16)15-11(13)7-3-9-10(4-8(7)14)19-6-18-9/h3-4,11H,5-6H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyCZLHTEIYLZLAAH-LLVKDONJSA-N
MW283.71 g/mol
LogP2.88
Rot. Bonds1

About (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one

(4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171188823) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171188823
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name(4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCC1(C)COC(=O)N[C@@H]1c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C13H14ClNO4/c1-13(2)5-17-12(16)15-11(13)7-3-9-10(4-8(7)14)19-6-18-9/h3-4,11H,5-6H2,1-2H3,(H,15,16)/t11-/m1/s1
InChIKeyCZLHTEIYLZLAAH-LLVKDONJSA-N
XLogP2.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171188823) is (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one is CC1(C)COC(=O)N[C@@H]1c1cc2c(cc1Cl)OCO2.
What is the InChIKey of (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is CZLHTEIYLZLAAH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-13(2)5-17-12(16)15-11(13)7-3-9-10(4-8(7)14)19-6-18-9/h3-4,11H,5-6H2,1-2H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 283.71 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(6-chloro-1,3-benzodioxol-5-yl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171188823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).