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

C16H20N4O4 — CID 101166455

IUPAC(3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
SMILESCC1(C)OC[C@H]([C@H]2C(=O)[C@H](N=[N+]=[N-])CON2Cc2ccccc2)O1
InChIInChI=1S/C16H20N4O4/c1-16(2)22-10-13(24-16)14-15(21)12(18-19-17)9-23-20(14)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyZOVYGGDUGAVICY-MCIONIFRSA-N
MW332.36 g/mol
LogP2.20
Rot. Bonds4

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

(3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one (PubChem CID 101166455) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one.

Molecular Properties

Compound Name(3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
PubChem CID101166455
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
SMILESCC1(C)OC[C@H]([C@H]2C(=O)[C@H](N=[N+]=[N-])CON2Cc2ccccc2)O1
InChIInChI=1S/C16H20N4O4/c1-16(2)22-10-13(24-16)14-15(21)12(18-19-17)9-23-20(14)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyZOVYGGDUGAVICY-MCIONIFRSA-N
XLogP2.20
TPSA96.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-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

(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
(3S,4S,5S)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol
CID 11302074
(3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol
CID 11302075
(3R,5S)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 11404797
(3S,5S)-2-benzyl-5-bromo-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one
CID 11417358

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
The IUPAC name of (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one (CID 101166455) is (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one.
What is the SMILES notation for (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
The canonical SMILES for (3S,5R)-5-azido-2-benzyl-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](N=[N+]=[N-])CON2Cc2ccccc2)O1.
What is the InChIKey of (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
The InChIKey is ZOVYGGDUGAVICY-MCIONIFRSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2)22-10-13(24-16)14-15(21)12(18-19-17)9-23-20(14)8-11-6-4-3-5-7-11/h3-7,12-14H,8-10H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one?
(3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one has a molecular weight of 332.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-one is sourced from PubChem (CID 101166455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).