dimethyl (2S)-2-azidobutanedioate

C6H9N3O4 — CID 165151832

IUPACdimethyl (2S)-2-azidobutanedioate
SMILESCOC(=O)C[C@H](N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C6H9N3O4/c1-12-5(10)3-4(8-9-7)6(11)13-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyGQTJDRJZRSVDIJ-BYPYZUCNSA-N
MW187.15 g/mol
LogP0.40
Rot. Bonds4

About dimethyl (2S)-2-azidobutanedioate

dimethyl (2S)-2-azidobutanedioate (PubChem CID 165151832) has the molecular formula C6H9N3O4 and a molecular weight of 187.15 g/mol. Its IUPAC name is dimethyl (2S)-2-azidobutanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-azidobutanedioate
PubChem CID165151832
Molecular FormulaC6H9N3O4
Molecular Weight187.15 g/mol
Exact Mass187.06
IUPAC Namedimethyl (2S)-2-azidobutanedioate
SMILESCOC(=O)C[C@H](N=[N+]=[N-])C(=O)OC
InChIInChI=1S/C6H9N3O4/c1-12-5(10)3-4(8-9-7)6(11)13-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKeyGQTJDRJZRSVDIJ-BYPYZUCNSA-N
XLogP0.40
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-azidohexanoate
CID 22742063
methyl (3S)-3-azidopentanoate
CID 58903764
dimethyl 2-[2-(1,4-dimethoxy-1,4-dioxobutan-2-yl)iminoethylideneamino]butanedioate
CID 101269245
dimethyl 2-azido-5-bromohexanedioate
CID 11426390
methyl 2-azido-3-(4-methoxyphenyl)propanoate
CID 10444067
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate
CID 11507135
dimethyl 2-phosphanylbutanedioate
CID 57266092
methyl (2S)-2-azido-3-(3-fluoro-4-hydroxyphenyl)propanoate
CID 170206497
dimethyl (2R,3R)-2-azido-3-hydroxybutanedioate
CID 14249484
trimethyl hexane-1,2,4-tricarboxylate
CID 58784992

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-azidobutanedioate?
The IUPAC name of dimethyl (2S)-2-azidobutanedioate (CID 165151832) is dimethyl (2S)-2-azidobutanedioate.
What is the SMILES notation for dimethyl (2S)-2-azidobutanedioate?
The canonical SMILES for dimethyl (2S)-2-azidobutanedioate is COC(=O)C[C@H](N=[N+]=[N-])C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-azidobutanedioate?
The InChIKey is GQTJDRJZRSVDIJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H9N3O4/c1-12-5(10)3-4(8-9-7)6(11)13-2/h4H,3H2,1-2H3/t4-/m0/s1.
What are the key properties of dimethyl (2S)-2-azidobutanedioate?
dimethyl (2S)-2-azidobutanedioate has a molecular weight of 187.15 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-azidobutanedioate is sourced from PubChem (CID 165151832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).