tert-butyl 4-azido-2-methylbutanoate

C9H17N3O2 — CID 150269304

IUPACtert-butyl 4-azido-2-methylbutanoate
SMILESCC(CCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-7(5-6-11-12-10)8(13)14-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyGDFPAWBPTJRWBW-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl 4-azido-2-methylbutanoate

tert-butyl 4-azido-2-methylbutanoate (PubChem CID 150269304) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl 4-azido-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-azido-2-methylbutanoate
PubChem CID150269304
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Nametert-butyl 4-azido-2-methylbutanoate
SMILESCC(CCN=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-7(5-6-11-12-10)8(13)14-9(2,3)4/h7H,5-6H2,1-4H3
InChIKeyGDFPAWBPTJRWBW-UHFFFAOYSA-N
XLogP2.66
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.66
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

methyl 4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23385789
tert-butyl (2S)-2-amino-5-azidopentanoate
CID 150134039
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate
CID 176583516
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoate
CID 121333114
tert-butyl (2S)-4-hydrazinyl-2-methylbutanoate
CID 118703214
methyl (2S,3R)-5-azido-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 10989838
tert-butyl 16-[[(2S)-4-azido-1-methoxy-1-oxobutan-2-yl]amino]-6-oxohexadecanoate
CID 121334866
tert-butyl 4-hydrazinyl-2-methylbutanoate;hydrochloride
CID 118703211
tert-butyl N-(5-azido-3-methoxypentyl)carbamate
CID 178200963
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692
tert-butyl 2,4,4-trimethylpentanoate
CID 89244409

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-azido-2-methylbutanoate?
The IUPAC name of tert-butyl 4-azido-2-methylbutanoate (CID 150269304) is tert-butyl 4-azido-2-methylbutanoate.
What is the SMILES notation for tert-butyl 4-azido-2-methylbutanoate?
The canonical SMILES for tert-butyl 4-azido-2-methylbutanoate is CC(CCN=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-azido-2-methylbutanoate?
The InChIKey is GDFPAWBPTJRWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-7(5-6-11-12-10)8(13)14-9(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-azido-2-methylbutanoate?
tert-butyl 4-azido-2-methylbutanoate has a molecular weight of 199.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-azido-2-methylbutanoate is sourced from PubChem (CID 150269304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).