tert-butyl 2-(3-azidopropylsulfonyl)acetate

C9H17N3O4S — CID 116687433

IUPACtert-butyl 2-(3-azidopropylsulfonyl)acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C9H17N3O4S/c1-9(2,3)16-8(13)7-17(14,15)6-4-5-11-12-10/h4-7H2,1-3H3
InChIKeyQEWHAZXOMQVNRE-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.44
Rot. Bonds6

About tert-butyl 2-(3-azidopropylsulfonyl)acetate

tert-butyl 2-(3-azidopropylsulfonyl)acetate (PubChem CID 116687433) has the molecular formula C9H17N3O4S and a molecular weight of 263.32 g/mol. Its IUPAC name is tert-butyl 2-(3-azidopropylsulfonyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-azidopropylsulfonyl)acetate
PubChem CID116687433
Molecular FormulaC9H17N3O4S
Molecular Weight263.32 g/mol
Exact Mass263.09
IUPAC Nametert-butyl 2-(3-azidopropylsulfonyl)acetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCCN=[N+]=[N-]
InChIInChI=1S/C9H17N3O4S/c1-9(2,3)16-8(13)7-17(14,15)6-4-5-11-12-10/h4-7H2,1-3H3
InChIKeyQEWHAZXOMQVNRE-UHFFFAOYSA-N
XLogP1.44
TPSA109.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
CID 116687637
tert-butyl 18-(3-azidopropylamino)-18-oxooctadecanoate
CID 121333119
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
tert-butyl 2-[2-[2-[2-(6-azidohexoxy)ethoxy]ethoxy]ethoxy]acetate
CID 135390378
1-azido-3-(2-methoxyethylsulfonyl)propane
CID 61396911
tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
CID 134451515
1-azido-3-(2-methylsulfonylethylsulfonyl)propane
CID 63659061
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-azidopropylsulfonyl)acetate?
The IUPAC name of tert-butyl 2-(3-azidopropylsulfonyl)acetate (CID 116687433) is tert-butyl 2-(3-azidopropylsulfonyl)acetate.
What is the SMILES notation for tert-butyl 2-(3-azidopropylsulfonyl)acetate?
The canonical SMILES for tert-butyl 2-(3-azidopropylsulfonyl)acetate is CC(C)(C)OC(=O)CS(=O)(=O)CCCN=[N+]=[N-].
What is the InChIKey of tert-butyl 2-(3-azidopropylsulfonyl)acetate?
The InChIKey is QEWHAZXOMQVNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4S/c1-9(2,3)16-8(13)7-17(14,15)6-4-5-11-12-10/h4-7H2,1-3H3.
What are the key properties of tert-butyl 2-(3-azidopropylsulfonyl)acetate?
tert-butyl 2-(3-azidopropylsulfonyl)acetate has a molecular weight of 263.32 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-azidopropylsulfonyl)acetate is sourced from PubChem (CID 116687433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).