tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

C10H17N5O2 — CID 53429460

IUPACtert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn[nH]n2)C1
InChIInChI=1S/C10H17N5O2/c1-10(2,3)17-9(16)15-5-4-7(6-15)8-11-13-14-12-8/h7H,4-6H2,1-3H3,(H,11,12,13,14)
InChIKeyHOUNZWHGKAKLDH-UHFFFAOYSA-N
MW239.28 g/mol
LogP0.92
Rot. Bonds1

About tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 53429460) has the molecular formula C10H17N5O2 and a molecular weight of 239.28 g/mol. Its IUPAC name is tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID53429460
Molecular FormulaC10H17N5O2
Molecular Weight239.28 g/mol
Exact Mass239.14
IUPAC Nametert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nn[nH]n2)C1
InChIInChI=1S/C10H17N5O2/c1-10(2,3)17-9(16)15-5-4-7(6-15)8-11-13-14-12-8/h7H,4-6H2,1-3H3,(H,11,12,13,14)
InChIKeyHOUNZWHGKAKLDH-UHFFFAOYSA-N
XLogP0.92
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate (CID 53429460) is tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nn[nH]n2)C1.
What is the InChIKey of tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is HOUNZWHGKAKLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O2/c1-10(2,3)17-9(16)15-5-4-7(6-15)8-11-13-14-12-8/h7H,4-6H2,1-3H3,(H,11,12,13,14).
What are the key properties of tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 239.28 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53429460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).