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

C16H23N3O2 — CID 20769139

IUPAC[2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CCc1ccccc1)CN=[N+]=[N-]
InChIInChI=1S/C16H23N3O2/c1-16(2,3)15(20)21-12-14(11-18-19-17)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyGYWFAASKYZNUSF-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.14
Rot. Bonds7

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

[2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate (PubChem CID 20769139) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate
PubChem CID20769139
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCC(CCc1ccccc1)CN=[N+]=[N-]
InChIInChI=1S/C16H23N3O2/c1-16(2,3)15(20)21-12-14(11-18-19-17)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyGYWFAASKYZNUSF-UHFFFAOYSA-N
XLogP4.14
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(4S)-4-(azidomethyl)-2-methyl-5-phenylpentan-2-yl] carbamate
CID 140501805
[(2E)-5-azido-2-ethylidene-3-(phenylmethoxymethyl)pentyl] 2,2-dimethylpropanoate
CID 57384411
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
3,4-diazidobutylbenzene
CID 151154204
[2-(azidomethyl)-3-(4-tert-butylphenyl)propyl] acetate
CID 18407334
[(2R)-2-(azidomethyl)-4-(4-bromophenyl)butyl] methanesulfonate
CID 54373516
[3-azido-2-(azidomethyl)propyl]benzene
CID 15477707
(3S)-3-amino-4-azido-2-benzylbutanoic acid
CID 142639900
tert-butyl N-(4-azido-3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 59131603
[(2S)-1-azido-3-phenylpropan-2-yl] N-tert-butylcarbamate
CID 175041010
[5-hydroxy-2-(2-phenylethyl)pentyl] acetate
CID 139794591
ethyl (2R,3R)-2-azido-3-hydroxy-5-phenylpentanoate
CID 58706122

Frequently Asked Questions

What is the IUPAC name of [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate (CID 20769139) is [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCC(CCc1ccccc1)CN=[N+]=[N-].
What is the InChIKey of [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate?
The InChIKey is GYWFAASKYZNUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2,3)15(20)21-12-14(11-18-19-17)10-9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate?
[2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate has a molecular weight of 289.38 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azidomethyl)-4-phenylbutyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 20769139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).