tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate

C17H19N3O3 — CID 100995145

IUPACtert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)14(19-20-18)15(21)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,14-15,21H,1-3H3/t14-,15-/m0/s1
InChIKeyRRKLGKTWMAYIBS-GJZGRUSLSA-N
MW313.36 g/mol
LogP3.89
Rot. Bonds4

About tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate

tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate (PubChem CID 100995145) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate
PubChem CID100995145
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Nametert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)c1ccc2ccccc2c1
InChIInChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)14(19-20-18)15(21)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,14-15,21H,1-3H3/t14-,15-/m0/s1
InChIKeyRRKLGKTWMAYIBS-GJZGRUSLSA-N
XLogP3.89
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-azido-3-(3,4-dinaphthalen-2-yloxyphenyl)-3-hydroxypropanoate
CID 139746733
2-amino-4-[(2-methylpropan-2-yl)oxy]-3-naphthalen-2-yl-4-oxobutanoic acid
CID 57376493
tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
CID 10539484
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-ylacetate
CID 42628234
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
(1R)-2,2-diethoxy-1-naphthalen-2-ylethanol
CID 102400657
3-azido-1-naphthalen-2-ylpropane-1,2-diol
CID 170826208
tert-butyl N-[(2S)-3-methyl-1-[[(1R)-1-naphthalen-2-ylethyl]amino]-1-oxobutan-2-yl]carbamate
CID 15300663
diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate?
The IUPAC name of tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate (CID 100995145) is tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate is CC(C)(C)OC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate?
The InChIKey is RRKLGKTWMAYIBS-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-17(2,3)23-16(22)14(19-20-18)15(21)13-9-8-11-6-4-5-7-12(11)10-13/h4-10,14-15,21H,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate?
tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate has a molecular weight of 313.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-azido-3-hydroxy-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 100995145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).