methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate

C7H13N5O2 — CID 115353294

IUPACmethyl 2-(2H-tetrazol-5-ylmethylamino)butanoate
SMILESCCC(NCc1nn[nH]n1)C(=O)OC
InChIInChI=1S/C7H13N5O2/c1-3-5(7(13)14-2)8-4-6-9-11-12-10-6/h5,8H,3-4H2,1-2H3,(H,9,10,11,12)
InChIKeyQHHIINBIWTUOBP-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.76
Rot. Bonds5

About methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate

methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate (PubChem CID 115353294) has the molecular formula C7H13N5O2 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2H-tetrazol-5-ylmethylamino)butanoate
PubChem CID115353294
Molecular FormulaC7H13N5O2
Molecular Weight199.21 g/mol
Exact Mass199.11
IUPAC Namemethyl 2-(2H-tetrazol-5-ylmethylamino)butanoate
SMILESCCC(NCc1nn[nH]n1)C(=O)OC
InChIInChI=1S/C7H13N5O2/c1-3-5(7(13)14-2)8-4-6-9-11-12-10-6/h5,8H,3-4H2,1-2H3,(H,9,10,11,12)
InChIKeyQHHIINBIWTUOBP-UHFFFAOYSA-N
XLogP-0.76
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate?
The IUPAC name of methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate (CID 115353294) is methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate.
What is the SMILES notation for methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate?
The canonical SMILES for methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate is CCC(NCc1nn[nH]n1)C(=O)OC.
What is the InChIKey of methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate?
The InChIKey is QHHIINBIWTUOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5O2/c1-3-5(7(13)14-2)8-4-6-9-11-12-10-6/h5,8H,3-4H2,1-2H3,(H,9,10,11,12).
What are the key properties of methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate?
methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate has a molecular weight of 199.21 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2H-tetrazol-5-ylmethylamino)butanoate is sourced from PubChem (CID 115353294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).