dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate

C7H11N5O4 — CID 71604483

IUPACdimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)n1nnnc1N
InChIInChI=1S/C7H11N5O4/c1-15-5(13)3-4(6(14)16-2)12-7(8)9-10-11-12/h4H,3H2,1-2H3,(H2,8,9,11)/t4-/m0/s1
InChIKeyVLIDIJLLPVVSBP-BYPYZUCNSA-N
MW229.20 g/mol
LogP-1.47
Rot. Bonds4

About dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate

dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate (PubChem CID 71604483) has the molecular formula C7H11N5O4 and a molecular weight of 229.20 g/mol. Its IUPAC name is dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate
PubChem CID71604483
Molecular FormulaC7H11N5O4
Molecular Weight229.20 g/mol
Exact Mass229.08
IUPAC Namedimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate
SMILESCOC(=O)C[C@@H](C(=O)OC)n1nnnc1N
InChIInChI=1S/C7H11N5O4/c1-15-5(13)3-4(6(14)16-2)12-7(8)9-10-11-12/h4H,3H2,1-2H3,(H2,8,9,11)/t4-/m0/s1
InChIKeyVLIDIJLLPVVSBP-BYPYZUCNSA-N
XLogP-1.47
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate?
The IUPAC name of dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate (CID 71604483) is dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate is COC(=O)C[C@@H](C(=O)OC)n1nnnc1N.
What is the InChIKey of dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate?
The InChIKey is VLIDIJLLPVVSBP-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H11N5O4/c1-15-5(13)3-4(6(14)16-2)12-7(8)9-10-11-12/h4H,3H2,1-2H3,(H2,8,9,11)/t4-/m0/s1.
What are the key properties of dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate?
dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate has a molecular weight of 229.20 g/mol, XLogP of -1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(5-aminotetrazol-1-yl)butanedioate is sourced from PubChem (CID 71604483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).