butyl 3-azido-2-hydroxy-3-phenylpropanoate

C13H17N3O3 — CID 20606299

IUPACbutyl 3-azido-2-hydroxy-3-phenylpropanoate
SMILESCCCCOC(=O)C(O)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-2-3-9-19-13(18)12(17)11(15-16-14)10-7-5-4-6-8-10/h4-8,11-12,17H,2-3,9H2,1H3
InChIKeyQBUZWPSASUGIJZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.74
Rot. Bonds7

About butyl 3-azido-2-hydroxy-3-phenylpropanoate

butyl 3-azido-2-hydroxy-3-phenylpropanoate (PubChem CID 20606299) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is butyl 3-azido-2-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Namebutyl 3-azido-2-hydroxy-3-phenylpropanoate
PubChem CID20606299
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namebutyl 3-azido-2-hydroxy-3-phenylpropanoate
SMILESCCCCOC(=O)C(O)C(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H17N3O3/c1-2-3-9-19-13(18)12(17)11(15-16-14)10-7-5-4-6-8-10/h4-8,11-12,17H,2-3,9H2,1H3
InChIKeyQBUZWPSASUGIJZ-UHFFFAOYSA-N
XLogP2.74
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
CID 10539484
argon;butyl 2-phenyl-2-sulfanylacetate
CID 161381761
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
(2R)-3-butoxy-3-oxo-2-phenylpropanoic acid
CID 129385176
(3R)-2-amino-3-azido-3-phenylpropanoic acid
CID 143087453
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2S)-2-phenylpropanoate
CID 70845237
(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
butyl 2-phenyltetradecanoate
CID 70564720
butyl 2-amino-4-nitrooxy-4-phenylbutanoate
CID 69042361
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of butyl 3-azido-2-hydroxy-3-phenylpropanoate?
The IUPAC name of butyl 3-azido-2-hydroxy-3-phenylpropanoate (CID 20606299) is butyl 3-azido-2-hydroxy-3-phenylpropanoate.
What is the SMILES notation for butyl 3-azido-2-hydroxy-3-phenylpropanoate?
The canonical SMILES for butyl 3-azido-2-hydroxy-3-phenylpropanoate is CCCCOC(=O)C(O)C(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of butyl 3-azido-2-hydroxy-3-phenylpropanoate?
The InChIKey is QBUZWPSASUGIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-3-9-19-13(18)12(17)11(15-16-14)10-7-5-4-6-8-10/h4-8,11-12,17H,2-3,9H2,1H3.
What are the key properties of butyl 3-azido-2-hydroxy-3-phenylpropanoate?
butyl 3-azido-2-hydroxy-3-phenylpropanoate has a molecular weight of 263.30 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-azido-2-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 20606299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).