methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate

C7H9N5O3 — CID 22107106

IUPACmethyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(n2cnnn2)C(=O)N1
InChIInChI=1S/C7H9N5O3/c1-15-7(14)4-2-5(6(13)9-4)12-3-8-10-11-12/h3-5H,2H2,1H3,(H,9,13)
InChIKeyLPMHLQOXWOAZBH-UHFFFAOYSA-N
MW211.18 g/mol
LogP-1.72
Rot. Bonds2

About methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate

methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate (PubChem CID 22107106) has the molecular formula C7H9N5O3 and a molecular weight of 211.18 g/mol. Its IUPAC name is methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate
PubChem CID22107106
Molecular FormulaC7H9N5O3
Molecular Weight211.18 g/mol
Exact Mass211.07
IUPAC Namemethyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(n2cnnn2)C(=O)N1
InChIInChI=1S/C7H9N5O3/c1-15-7(14)4-2-5(6(13)9-4)12-3-8-10-11-12/h3-5H,2H2,1H3,(H,9,13)
InChIKeyLPMHLQOXWOAZBH-UHFFFAOYSA-N
XLogP-1.72
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-1.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate (CID 22107106) is methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate is COC(=O)C1CC(n2cnnn2)C(=O)N1.
What is the InChIKey of methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate?
The InChIKey is LPMHLQOXWOAZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O3/c1-15-7(14)4-2-5(6(13)9-4)12-3-8-10-11-12/h3-5H,2H2,1H3,(H,9,13).
What are the key properties of methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate?
methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate has a molecular weight of 211.18 g/mol, XLogP of -1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-4-(tetrazol-1-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 22107106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).