tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate

C15H27N5O2 — CID 167765025

IUPACtert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate
SMILESCc1nc(C(C)NCC2CC(NC(=O)OC(C)(C)C)C2)n[nH]1
InChIInChI=1S/C15H27N5O2/c1-9(13-17-10(2)19-20-13)16-8-11-6-12(7-11)18-14(21)22-15(3,4)5/h9,11-12,16H,6-8H2,1-5H3,(H,18,21)(H,17,19,20)
InChIKeyIIAOWPCSHYVZAZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.07
Rot. Bonds5

About tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate

tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate (PubChem CID 167765025) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate
PubChem CID167765025
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Nametert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate
SMILESCc1nc(C(C)NCC2CC(NC(=O)OC(C)(C)C)C2)n[nH]1
InChIInChI=1S/C15H27N5O2/c1-9(13-17-10(2)19-20-13)16-8-11-6-12(7-11)18-14(21)22-15(3,4)5/h9,11-12,16H,6-8H2,1-5H3,(H,18,21)(H,17,19,20)
InChIKeyIIAOWPCSHYVZAZ-UHFFFAOYSA-N
XLogP2.07
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate (CID 167765025) is tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate is Cc1nc(C(C)NCC2CC(NC(=O)OC(C)(C)C)C2)n[nH]1.
What is the InChIKey of tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate?
The InChIKey is IIAOWPCSHYVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-9(13-17-10(2)19-20-13)16-8-11-6-12(7-11)18-14(21)22-15(3,4)5/h9,11-12,16H,6-8H2,1-5H3,(H,18,21)(H,17,19,20).
What are the key properties of tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate?
tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 167765025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).