[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium

C18H27N2O4+ — CID 163888803

IUPAC[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium
SMILESC[C@@H](c1ccc(C([NH3+])=O)cc1)N1CC[C@@](C)(CC(C)(C)O)OC1=O
InChIInChI=1S/C18H26N2O4/c1-12(13-5-7-14(8-6-13)15(19)21)20-10-9-18(4,24-16(20)22)11-17(2,3)23/h5-8,12,23H,9-11H2,1-4H3,(H2,19,21)/p+1/t12-,18-/m0/s1
InChIKeyPZTXNILPWCOACT-SGTLLEGYSA-O
MW335.42 g/mol
LogP1.89
Rot. Bonds5

About [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium

[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium (PubChem CID 163888803) has the molecular formula C18H27N2O4+ and a molecular weight of 335.42 g/mol. Its IUPAC name is [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium.

Molecular Properties

Compound Name[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium
PubChem CID163888803
Molecular FormulaC18H27N2O4+
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium
SMILESC[C@@H](c1ccc(C([NH3+])=O)cc1)N1CC[C@@](C)(CC(C)(C)O)OC1=O
InChIInChI=1S/C18H26N2O4/c1-12(13-5-7-14(8-6-13)15(19)21)20-10-9-18(4,24-16(20)22)11-17(2,3)23/h5-8,12,23H,9-11H2,1-4H3,(H2,19,21)/p+1/t12-,18-/m0/s1
InChIKeyPZTXNILPWCOACT-SGTLLEGYSA-O
XLogP1.89
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazin-3-yl]cyclopropane-1-carboxylic acid
CID 160674919
6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[1-[4-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 91065967
6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 67019752
6-(2-hydroxy-2-methylpropyl)-6-phenyl-3-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 66600626
3-[(1S)-1-(4-ethynylphenyl)ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 87184778
6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
CID 75032497
6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridine-3-carboxamide
CID 90984725
6-[4-[1-[6-(2-hydroxy-2-methylpropyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]phenyl]pyridazine-3-carboxylic acid
CID 67446432
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(1-methylbenzimidazol-5-yl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
CID 45101359
6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 91342326
3-[1-[4-(1-acetylpiperidin-4-yl)phenyl]ethyl]-6-(2-hydroxy-2-methylpropyl)-6-phenyl-1,3-oxazinan-2-one
CID 75090105
6-(2-hydroxy-2-methylpropyl)-3-[(1S)-1-[4-(6-oxo-1H-pyridin-3-yl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
CID 66601031

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium?
The IUPAC name of [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium (CID 163888803) is [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium.
What is the SMILES notation for [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium?
The canonical SMILES for [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium is C[C@@H](c1ccc(C([NH3+])=O)cc1)N1CC[C@@](C)(CC(C)(C)O)OC1=O.
What is the InChIKey of [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium?
The InChIKey is PZTXNILPWCOACT-SGTLLEGYSA-O. The full InChI is InChI=1S/C18H26N2O4/c1-12(13-5-7-14(8-6-13)15(19)21)20-10-9-18(4,24-16(20)22)11-17(2,3)23/h5-8,12,23H,9-11H2,1-4H3,(H2,19,21)/p+1/t12-,18-/m0/s1.
What are the key properties of [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium?
[4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium has a molecular weight of 335.42 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-[(6S)-6-(2-hydroxy-2-methylpropyl)-6-methyl-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoyl]azanium is sourced from PubChem (CID 163888803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).