methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate

C11H12BrN3O3 — CID 101406820

IUPACmethyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Br)[C@@H](N=[N+]=[N-])c1ccc(OC)cc1
InChIInChI=1S/C11H12BrN3O3/c1-17-8-5-3-7(4-6-8)10(14-15-13)9(12)11(16)18-2/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyWYTSVZBVWOBHOY-UWVGGRQHSA-N
MW314.14 g/mol
LogP2.98
Rot. Bonds5

About methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate

methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate (PubChem CID 101406820) has the molecular formula C11H12BrN3O3 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate
PubChem CID101406820
Molecular FormulaC11H12BrN3O3
Molecular Weight314.14 g/mol
Exact Mass313.01
IUPAC Namemethyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Br)[C@@H](N=[N+]=[N-])c1ccc(OC)cc1
InChIInChI=1S/C11H12BrN3O3/c1-17-8-5-3-7(4-6-8)10(14-15-13)9(12)11(16)18-2/h3-6,9-10H,1-2H3/t9-,10-/m0/s1
InChIKeyWYTSVZBVWOBHOY-UWVGGRQHSA-N
XLogP2.98
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate
CID 101406810
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
2-azido-2-(4-methoxyphenyl)acetic acid
CID 122606952
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
1-(1-azidoethyl)-4-methoxybenzene
CID 13330258
(2S,3S)-3-azido-2-bromo-1-(3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-(4-methoxyphenyl)propan-1-one
CID 135059080
methyl 2-(3-azidopropylamino)-2-(4-methoxyphenyl)acetate
CID 66189115
(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one
CID 101157836
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
CID 88961149
CID 88961149
methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
CID 135055623
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate (CID 101406820) is methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate is COC(=O)[C@@H](Br)[C@@H](N=[N+]=[N-])c1ccc(OC)cc1.
What is the InChIKey of methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate?
The InChIKey is WYTSVZBVWOBHOY-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H12BrN3O3/c1-17-8-5-3-7(4-6-8)10(14-15-13)9(12)11(16)18-2/h3-6,9-10H,1-2H3/t9-,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate?
methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate has a molecular weight of 314.14 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 101406820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).