tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate

C17H23N5O2S — CID 70841330

IUPACtert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1nnnc1Sc1ccccc1
InChIInChI=1S/C17H23N5O2S/c1-17(2,3)24-16(23)21-11-7-8-13(21)12-22-15(18-19-20-22)25-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3
InChIKeyWGKXCJZSQPLFCA-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 70841330) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID70841330
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC Nametert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1Cn1nnnc1Sc1ccccc1
InChIInChI=1S/C17H23N5O2S/c1-17(2,3)24-16(23)21-11-7-8-13(21)12-22-15(18-19-20-22)25-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3
InChIKeyWGKXCJZSQPLFCA-UHFFFAOYSA-N
XLogP3.22
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate (CID 70841330) is tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1Cn1nnnc1Sc1ccccc1.
What is the InChIKey of tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is WGKXCJZSQPLFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-17(2,3)24-16(23)21-11-7-8-13(21)12-22-15(18-19-20-22)25-14-9-5-4-6-10-14/h4-6,9-10,13H,7-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5-phenylsulfanyltetrazol-1-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70841330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).