methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate

C12H14BrN3O4 — CID 101406810

IUPACmethyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Br)[C@H](N=[N+]=[N-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14BrN3O4/c1-18-8-5-4-7(6-9(8)19-2)11(15-16-14)10(13)12(17)20-3/h4-6,10-11H,1-3H3/t10-,11-/m1/s1
InChIKeyDKWSDLYUOLHJKD-GHMZBOCLSA-N
MW344.17 g/mol
LogP2.99
Rot. Bonds6

About methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate

methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 101406810) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID101406810
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Namemethyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Br)[C@H](N=[N+]=[N-])c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H14BrN3O4/c1-18-8-5-4-7(6-9(8)19-2)11(15-16-14)10(13)12(17)20-3/h4-6,10-11H,1-3H3/t10-,11-/m1/s1
InChIKeyDKWSDLYUOLHJKD-GHMZBOCLSA-N
XLogP2.99
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2S,3S)-3-azido-2-bromo-3-(4-methoxyphenyl)propanoate
CID 101406820
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
3-azido-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 102233999
4-amino-4-(3,4-dimethoxyphenyl)butanamide
CID 60862827
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
methyl 2-(butan-2-ylamino)-2-(3,4-dimethoxyphenyl)acetate
CID 61024813
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate (CID 101406810) is methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)[C@H](Br)[C@H](N=[N+]=[N-])c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is DKWSDLYUOLHJKD-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-18-8-5-4-7(6-9(8)19-2)11(15-16-14)10(13)12(17)20-3/h4-6,10-11H,1-3H3/t10-,11-/m1/s1.
What are the key properties of methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate?
methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 344.17 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-azido-2-bromo-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 101406810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).