methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

C16H21N3O6 — CID 10641656

IUPACmethyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C16H21N3O6/c1-16(2)24-12(9-23-11-7-5-10(21-3)6-8-11)14(25-16)13(18-19-17)15(20)22-4/h5-8,12-14H,9H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyOCJWDAUUAUIIMY-MELADBBJSA-N
MW351.36 g/mol
LogP2.45
Rot. Bonds7

About methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate

methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (PubChem CID 10641656) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
PubChem CID10641656
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Namemethyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1
InChIInChI=1S/C16H21N3O6/c1-16(2)24-12(9-23-11-7-5-10(21-3)6-8-11)14(25-16)13(18-19-17)15(20)22-4/h5-8,12-14H,9H2,1-4H3/t12-,13-,14+/m0/s1
InChIKeyOCJWDAUUAUIIMY-MELADBBJSA-N
XLogP2.45
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl (2S)-2-amino-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 10496271
methyl (2R)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoacetate
CID 101234654
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
(2R)-2-[(3aS,4S,6R,6aS)-4-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-azidoethanol
CID 15417930
methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate
CID 101406820
2-azido-2-(4-methoxyphenyl)acetic acid
CID 122606952
methyl (2S)-2-[[[(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]propanoate
CID 46915055
(2R)-2-azido-3-(4-methoxyphenoxy)propan-1-ol
CID 11053274
tert-butyl 4-[[(4R,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzoate
CID 102169053
ethyl (Z)-4-azido-3-(4-methoxyphenyl)but-2-enoate
CID 102183878
(2S)-2-azido-2-[(4S,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]ethanol
CID 91318607
[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 71501514

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate (CID 10641656) is methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is COC(=O)[C@@H](N=[N+]=[N-])[C@@H]1OC(C)(C)O[C@H]1COc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
The InChIKey is OCJWDAUUAUIIMY-MELADBBJSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-16(2)24-12(9-23-11-7-5-10(21-3)6-8-11)14(25-16)13(18-19-17)15(20)22-4/h5-8,12-14H,9H2,1-4H3/t12-,13-,14+/m0/s1.
What are the key properties of methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate?
methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate has a molecular weight of 351.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-azido-2-[(4S,5S)-5-[(4-methoxyphenoxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 10641656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).