methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate

C10H11N7O3 — CID 89445356

IUPACmethyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(-c2nn[nH]n2)cn1
InChIInChI=1S/C10H11N7O3/c1-20-9(19)3-2-8(18)13-7-5-11-6(4-12-7)10-14-16-17-15-10/h4-5H,2-3H2,1H3,(H,12,13,18)(H,14,15,16,17)
InChIKeyBBMIOLTUVRMQRQ-UHFFFAOYSA-N
MW277.24 g/mol
LogP-0.45
Rot. Bonds5

About methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate

methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate (PubChem CID 89445356) has the molecular formula C10H11N7O3 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate
PubChem CID89445356
Molecular FormulaC10H11N7O3
Molecular Weight277.24 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate
SMILESCOC(=O)CCC(=O)Nc1cnc(-c2nn[nH]n2)cn1
InChIInChI=1S/C10H11N7O3/c1-20-9(19)3-2-8(18)13-7-5-11-6(4-12-7)10-14-16-17-15-10/h4-5H,2-3H2,1H3,(H,12,13,18)(H,14,15,16,17)
InChIKeyBBMIOLTUVRMQRQ-UHFFFAOYSA-N
XLogP-0.45
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate?
The IUPAC name of methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate (CID 89445356) is methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate is COC(=O)CCC(=O)Nc1cnc(-c2nn[nH]n2)cn1.
What is the InChIKey of methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate?
The InChIKey is BBMIOLTUVRMQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N7O3/c1-20-9(19)3-2-8(18)13-7-5-11-6(4-12-7)10-14-16-17-15-10/h4-5H,2-3H2,1H3,(H,12,13,18)(H,14,15,16,17).
What are the key properties of methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate?
methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate has a molecular weight of 277.24 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[[5-(2H-tetrazol-5-yl)pyrazin-2-yl]amino]butanoate is sourced from PubChem (CID 89445356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).