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

C16H22N4O4 — CID 11302075

IUPAC(3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol
SMILESCC1(C)OC[C@H]([C@@H]2[C@H](O)[C@H](N=[N+]=[N-])CON2Cc2ccccc2)O1
InChIInChI=1S/C16H22N4O4/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/h3-7,12-15,21H,8-10H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyBJVROEFMANQXIF-KBUPBQIOSA-N
MW334.38 g/mol
LogP1.99
Rot. Bonds4

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

(3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol (PubChem CID 11302075) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol.

Molecular Properties

Compound Name(3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol
PubChem CID11302075
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Name(3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol
SMILESCC1(C)OC[C@H]([C@@H]2[C@H](O)[C@H](N=[N+]=[N-])CON2Cc2ccccc2)O1
InChIInChI=1S/C16H22N4O4/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/h3-7,12-15,21H,8-10H2,1-2H3/t12-,13-,14-,15-/m1/s1
InChIKeyBJVROEFMANQXIF-KBUPBQIOSA-N
XLogP1.99
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314712
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(4aS,6S,7R,7aS)-1-benzyl-6-(hydroxymethyl)-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 60145834
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960394
(1S,2S,3S,4R,5R)-2-amino-4-[benzyl(methyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 77059015
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11418299
(4aS,7S,7aS)-1-benzyl-4a-methoxy-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazin-7-ol
CID 11471084
[(4R,5S)-5-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24805375
(4aS,7S,7aS)-1-benzyl-4,6,7,7a-tetrahydro-3H-furo[3,2-c]oxazine-4a,7-diol
CID 101838378
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylethyl]amino]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102213658
[(4R,5S)-5-[(1S)-1-[hydroxy-[(1R)-1-phenylpropyl]amino]propyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 102213659

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol?
The IUPAC name of (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol (CID 11302075) is (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol.
What is the SMILES notation for (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol?
The canonical SMILES for (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol is CC1(C)OC[C@H]([C@@H]2[C@H](O)[C@H](N=[N+]=[N-])CON2Cc2ccccc2)O1.
What is the InChIKey of (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol?
The InChIKey is BJVROEFMANQXIF-KBUPBQIOSA-N. The full InChI is InChI=1S/C16H22N4O4/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/h3-7,12-15,21H,8-10H2,1-2H3/t12-,13-,14-,15-/m1/s1.
What are the key properties of (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol?
(3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol has a molecular weight of 334.38 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-azido-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxazinan-4-ol is sourced from PubChem (CID 11302075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).