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

C12H13N5O3 — CID 110720176

IUPACmethyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C12H13N5O3/c1-20-11(19)7-6-10(18)13-9-4-2-8(3-5-9)12-14-16-17-15-12/h2-5H,6-7H2,1H3,(H,13,18)(H,14,15,16,17)
InChIKeyZDLMJTYMNRGXCL-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.76
Rot. Bonds5

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

methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate (PubChem CID 110720176) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate
PubChem CID110720176
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Namemethyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate
SMILESCOC(=O)CCC(=O)Nc1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C12H13N5O3/c1-20-11(19)7-6-10(18)13-9-4-2-8(3-5-9)12-14-16-17-15-12/h2-5H,6-7H2,1H3,(H,13,18)(H,14,15,16,17)
InChIKeyZDLMJTYMNRGXCL-UHFFFAOYSA-N
XLogP0.76
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 97183865
3-methyl-N-[4-(2H-tetrazol-5-yl)phenyl]butanamide
CID 110720173
2-(4-methylphenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720232
3-(2,5-dimethoxyphenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]propanamide
CID 86865604
methyl 4-(4-carbamoylanilino)-4-oxobutanoate
CID 721935
methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718
methyl 4-oxo-4-[4-(1H-pyrazol-5-yl)anilino]butanoate
CID 47174001
2,6-dimethoxy-N-[4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 110720193
2-(3-methylphenyl)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720231
2-(3-methylphenoxy)-N-[4-(2H-tetrazol-5-yl)phenyl]acetamide
CID 110720239
4-O-[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl] 1-O-methyl butanedioate
CID 799819
methyl 4-[4-[[4-[(4-methoxy-4-oxobutanoyl)amino]phenyl]methyl]anilino]-4-oxobutanoate
CID 2835080

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate (CID 110720176) is methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate is COC(=O)CCC(=O)Nc1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate?
The InChIKey is ZDLMJTYMNRGXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-20-11(19)7-6-10(18)13-9-4-2-8(3-5-9)12-14-16-17-15-12/h2-5H,6-7H2,1H3,(H,13,18)(H,14,15,16,17).
What are the key properties of methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate?
methyl 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate has a molecular weight of 275.27 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 4-oxo-4-[4-(2H-tetrazol-5-yl)anilino]butanoate is sourced from PubChem (CID 110720176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).