(3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one

C16H20BrNO4 — CID 11417358

IUPAC(3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
SMILESCC1(C)OC[C@H]([C@H]2C(=O)[C@@H](Br)CON2Cc2ccccc2)O1
InChIInChI=1S/C16H20BrNO4/c1-16(2)20-10-13(22-16)14-15(19)12(17)9-21-18(14)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyYIRDBEHHRJCQMU-MJBXVCDLSA-N
MW370.24 g/mol
LogP2.29
Rot. Bonds3

About (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one

(3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one (PubChem CID 11417358) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one.

Molecular Properties

Compound Name(3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
PubChem CID11417358
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name(3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
SMILESCC1(C)OC[C@H]([C@H]2C(=O)[C@@H](Br)CON2Cc2ccccc2)O1
InChIInChI=1S/C16H20BrNO4/c1-16(2)20-10-13(22-16)14-15(19)12(17)9-21-18(14)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyYIRDBEHHRJCQMU-MJBXVCDLSA-N
XLogP2.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 11406044
(3S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 134839168
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 72163386
(3R)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 134839172
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 134839173
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)oxazinane
CID 135011248
(3R,5S)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 11404797
(3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 101166455

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
The IUPAC name of (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one (CID 11417358) is (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one.
What is the SMILES notation for (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
The canonical SMILES for (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one is CC1(C)OC[C@H]([C@H]2C(=O)[C@@H](Br)CON2Cc2ccccc2)O1.
What is the InChIKey of (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
The InChIKey is YIRDBEHHRJCQMU-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-16(2)20-10-13(22-16)14-15(19)12(17)9-21-18(14)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
(3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one has a molecular weight of 370.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one is sourced from PubChem (CID 11417358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).