[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate

C6H9N3O3 — CID 102026032

IUPAC[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate
SMILESC[C@@H](C=O)[C@@H](CN=[N+]=[N-])OC=O
InChIInChI=1S/C6H9N3O3/c1-5(3-10)6(12-4-11)2-8-9-7/h3-6H,2H2,1H3/t5-,6+/m0/s1
InChIKeyYGQYAIPBIRHIFA-NTSWFWBYSA-N
MW171.16 g/mol
LogP0.67
Rot. Bonds6

About [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate

[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate (PubChem CID 102026032) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate.

Molecular Properties

Compound Name[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate
PubChem CID102026032
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate
SMILESC[C@@H](C=O)[C@@H](CN=[N+]=[N-])OC=O
InChIInChI=1S/C6H9N3O3/c1-5(3-10)6(12-4-11)2-8-9-7/h3-6H,2H2,1H3/t5-,6+/m0/s1
InChIKeyYGQYAIPBIRHIFA-NTSWFWBYSA-N
XLogP0.67
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-azido-5-methylhexanal
CID 91557770
1-azido-2-chloropropane
CID 141342306
(2R,3S,4R)-5-azido-2,3,4-tris(phenylmethoxy)pentanal
CID 18654073
4-azido-2,3,3-trimethylbutanal
CID 174381314
(2R)-3-azido-2-methylpropanoic acid
CID 13116883
2-[4-(azidomethyl)phenyl]propanal
CID 123611032
3-azido-2-phenylmethoxypropanal
CID 130004617
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-azidohexyl] acetate
CID 16742820
[(2S,3S)-1-azido-4-hydroxy-3-propanoyloxybutan-2-yl] propanoate
CID 58083796
CID 57162775
CID 57162775
1-azido-3-methylpentan-2-ol
CID 116691796
1-azido-2-isocyanopropane
CID 75114024

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate?
The IUPAC name of [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate (CID 102026032) is [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate.
What is the SMILES notation for [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate?
The canonical SMILES for [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate is C[C@@H](C=O)[C@@H](CN=[N+]=[N-])OC=O.
What is the InChIKey of [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate?
The InChIKey is YGQYAIPBIRHIFA-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-5(3-10)6(12-4-11)2-8-9-7/h3-6H,2H2,1H3/t5-,6+/m0/s1.
What are the key properties of [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate?
[(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate has a molecular weight of 171.16 g/mol, XLogP of 0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-azido-3-methyl-4-oxobutan-2-yl] formate is sourced from PubChem (CID 102026032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).