tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate

C13H22N4O2 — CID 134858146

IUPACtert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)[C@H](CN=[N+]=[N-])C(C)C
InChIInChI=1S/C13H22N4O2/c1-7-8-17(12(18)19-13(4,5)6)11(10(2)3)9-15-16-14/h1,10-11H,8-9H2,2-6H3/t11-/m1/s1
InChIKeyGODIUYVFNLGOGB-LLVKDONJSA-N
MW266.34 g/mol
LogP3.19
Rot. Bonds5

About tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate

tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate (PubChem CID 134858146) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate
PubChem CID134858146
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate
SMILESC#CCN(C(=O)OC(C)(C)C)[C@H](CN=[N+]=[N-])C(C)C
InChIInChI=1S/C13H22N4O2/c1-7-8-17(12(18)19-13(4,5)6)11(10(2)3)9-15-16-14/h1,10-11H,8-9H2,2-6H3/t11-/m1/s1
InChIKeyGODIUYVFNLGOGB-LLVKDONJSA-N
XLogP3.19
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate (CID 134858146) is tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate is C#CCN(C(=O)OC(C)(C)C)[C@H](CN=[N+]=[N-])C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate?
The InChIKey is GODIUYVFNLGOGB-LLVKDONJSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-7-8-17(12(18)19-13(4,5)6)11(10(2)3)9-15-16-14/h1,10-11H,8-9H2,2-6H3/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate?
tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate has a molecular weight of 266.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate is sourced from PubChem (CID 134858146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).