tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

C19H32N4O2 — CID 139317846

IUPACtert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C2CCCCCCC2)n[nH]1
InChIInChI=1S/C19H32N4O2/c1-19(2,3)25-18(24)23-13-9-12-15(23)17-20-16(21-22-17)14-10-7-5-4-6-8-11-14/h14-15H,4-13H2,1-3H3,(H,20,21,22)/t15-/m0/s1
InChIKeyFHDPUVAVWOADBW-HNNXBMFYSA-N
MW348.49 g/mol
LogP4.70
Rot. Bonds2

About tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 139317846) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID139317846
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nametert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C2CCCCCCC2)n[nH]1
InChIInChI=1S/C19H32N4O2/c1-19(2,3)25-18(24)23-13-9-12-15(23)17-20-16(21-22-17)14-10-7-5-4-6-8-11-14/h14-15H,4-13H2,1-3H3,(H,20,21,22)/t15-/m0/s1
InChIKeyFHDPUVAVWOADBW-HNNXBMFYSA-N
XLogP4.70
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate (CID 139317846) is tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(C2CCCCCCC2)n[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is FHDPUVAVWOADBW-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-19(2,3)25-18(24)23-13-9-12-15(23)17-20-16(21-22-17)14-10-7-5-4-6-8-11-14/h14-15H,4-13H2,1-3H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 139317846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).