benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate

C11H13N5O2 — CID 87871791

IUPACbenzyl 5-(2-aminoethyl)tetrazole-1-carboxylate
SMILESNCCc1nnnn1C(=O)OCc1ccccc1
InChIInChI=1S/C11H13N5O2/c12-7-6-10-13-14-15-16(10)11(17)18-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyPDMWJZOIZZYYRR-UHFFFAOYSA-N
MW247.26 g/mol
LogP0.36
Rot. Bonds4

About benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate

benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate (PubChem CID 87871791) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(2-aminoethyl)tetrazole-1-carboxylate
PubChem CID87871791
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Namebenzyl 5-(2-aminoethyl)tetrazole-1-carboxylate
SMILESNCCc1nnnn1C(=O)OCc1ccccc1
InChIInChI=1S/C11H13N5O2/c12-7-6-10-13-14-15-16(10)11(17)18-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
InChIKeyPDMWJZOIZZYYRR-UHFFFAOYSA-N
XLogP0.36
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Related Compounds

dibenzyl triazole-1,5-dicarboxylate
CID 170210626
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 2-aminoacetate
CID 122130027
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate?
The IUPAC name of benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate (CID 87871791) is benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate.
What is the SMILES notation for benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate?
The canonical SMILES for benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate is NCCc1nnnn1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate?
The InChIKey is PDMWJZOIZZYYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c12-7-6-10-13-14-15-16(10)11(17)18-8-9-4-2-1-3-5-9/h1-5H,6-8,12H2.
What are the key properties of benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate?
benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate has a molecular weight of 247.26 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-aminoethyl)tetrazole-1-carboxylate is sourced from PubChem (CID 87871791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).