tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate

C13H23N5O2 — CID 53429457

IUPACtert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)n1nnc(C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C13H23N5O2/c1-9(2)18-15-11(14-16-18)10-6-7-17(8-10)12(19)20-13(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyFYDKFWXSROJBDD-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 53429457) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID53429457
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Nametert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)n1nnc(C2CCN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C13H23N5O2/c1-9(2)18-15-11(14-16-18)10-6-7-17(8-10)12(19)20-13(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyFYDKFWXSROJBDD-UHFFFAOYSA-N
XLogP1.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Tert-butyl 3-(2-methyl-2H-tetrazol-5-YL)pyrrolidine-1-carboxylate
CID 53429458
Tert-butyl 3-(2H-tetrazol-5-YL)pyrrolidine-1-carboxylate
CID 53429460
Tert-butyl 3-(1-methyltetrazol-5-yl)pyrrolidine-1-carboxylate
CID 58408497
tert-Butyl (R)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carboxylate
CID 58430906
(4S,5S)-3-tert-butyl-4-methyl-5-(2-methyltetrazol-5-yl)-1,3-oxazolidin-2-one
CID 59135107
Tert-butyl 3-(2-methyltetrazol-5-yl)azetidine-1-carboxylate
CID 59336962
tert-butyl (3R)-3-(2-methyltetrazol-5-yl)pyrrolidine-1-carboxylate
CID 67389806
tert-butyl (3R)-3-(1-methyltetrazol-5-yl)pyrrolidine-1-carboxylate
CID 67390170
tert-butyl (1S,5R)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 67986511
tert-butyl (5S)-6-(2-methyltetrazol-5-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68059137
tert-butyl 4-(5-methyl-2H-tetrazol-2-yl)piperidine-1-carboxylate
CID 117822120
Tert-butyl 4-[2-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]piperidine-1-carboxylate
CID 135144922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate (CID 53429457) is tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate is CC(C)n1nnc(C2CCN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is FYDKFWXSROJBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-9(2)18-15-11(14-16-18)10-6-7-17(8-10)12(19)20-13(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-propan-2-yltetrazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 53429457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).