[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate

C13H17N3O3 — CID 101457350

IUPAC[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CN=[N+]=[N-])ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H17N3O3/c1-13(2,3)12(17)19-10-6-5-9(8-15-16-14)7-11(10)18-4/h5-7H,8H2,1-4H3
InChIKeyCXAQDFIQYPYKND-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.46
Rot. Bonds4

About [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate

[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate (PubChem CID 101457350) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
PubChem CID101457350
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
SMILESCOc1cc(CN=[N+]=[N-])ccc1OC(=O)C(C)(C)C
InChIInChI=1S/C13H17N3O3/c1-13(2,3)12(17)19-10-6-5-9(8-15-16-14)7-11(10)18-4/h5-7H,8H2,1-4H3
InChIKeyCXAQDFIQYPYKND-UHFFFAOYSA-N
XLogP3.46
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[4-(bromomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 142704760
4-(azidomethyl)-2-methoxybenzenesulfonamide
CID 59667698
4-(azidomethyl)-1-[ethoxy(methoxy)methoxy]-2-methoxybenzene
CID 91622888
[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 131634142
[(2R)-2-[[2-[4-(2-azidoethoxy)-3-methoxyphenyl]acetyl]amino]-1-phenylpropan-2-yl] 2,2-dimethylpropanoate
CID 91156304
5-(azidomethyl)-1,2,3-trimethoxybenzene;molecular fluorine
CID 167696388
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
[4-(2-azidoethoxy)-3-methoxyphenyl]methanol
CID 20769149
[2-methoxy-4-(2H-tetrazol-5-yl)phenyl] 2,2-dimethylpropanoate
CID 54573821
[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 159689189
5-(azidomethyl)-2-propoxybenzoic acid
CID 18703758
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556

Frequently Asked Questions

What is the IUPAC name of [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate (CID 101457350) is [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate is COc1cc(CN=[N+]=[N-])ccc1OC(=O)C(C)(C)C.
What is the InChIKey of [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
The InChIKey is CXAQDFIQYPYKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,3)12(17)19-10-6-5-9(8-15-16-14)7-11(10)18-4/h5-7H,8H2,1-4H3.
What are the key properties of [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate?
[4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate has a molecular weight of 263.30 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azidomethyl)-2-methoxyphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101457350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).