tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate

C15H28N6O2 — CID 107092804

IUPACtert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCCNC(Cc1nnn(C)n1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N6O2/c1-6-16-12(9-13-17-19-20(5)18-13)11-7-8-21(10-11)14(22)23-15(2,3)4/h11-12,16H,6-10H2,1-5H3
InChIKeyABRRRBSKWFHVFT-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.99
Rot. Bonds5

About tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate (PubChem CID 107092804) has the molecular formula C15H28N6O2 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate
PubChem CID107092804
Molecular FormulaC15H28N6O2
Molecular Weight324.43 g/mol
Exact Mass324.23
IUPAC Nametert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate
SMILESCCNC(Cc1nnn(C)n1)C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H28N6O2/c1-6-16-12(9-13-17-19-20(5)18-13)11-7-8-21(10-11)14(22)23-15(2,3)4/h11-12,16H,6-10H2,1-5H3
InChIKeyABRRRBSKWFHVFT-UHFFFAOYSA-N
XLogP0.99
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate (CID 107092804) is tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate is CCNC(Cc1nnn(C)n1)C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
The InChIKey is ABRRRBSKWFHVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N6O2/c1-6-16-12(9-13-17-19-20(5)18-13)11-7-8-21(10-11)14(22)23-15(2,3)4/h11-12,16H,6-10H2,1-5H3.
What are the key properties of tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(ethylamino)-2-(2-methyltetrazol-5-yl)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).