tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate

C11H20N4O2 — CID 103263509

IUPACtert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCn1ccnn1
InChIInChI=1S/C11H20N4O2/c1-11(2,3)17-10(16)4-5-12-6-8-15-9-7-13-14-15/h7,9,12H,4-6,8H2,1-3H3
InChIKeyGAICFXUJXHYWSE-UHFFFAOYSA-N
MW240.31 g/mol
LogP0.60
Rot. Bonds6

About tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate

tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate (PubChem CID 103263509) has the molecular formula C11H20N4O2 and a molecular weight of 240.31 g/mol. Its IUPAC name is tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate
PubChem CID103263509
Molecular FormulaC11H20N4O2
Molecular Weight240.31 g/mol
Exact Mass240.16
IUPAC Nametert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate
SMILESCC(C)(C)OC(=O)CCNCCn1ccnn1
InChIInChI=1S/C11H20N4O2/c1-11(2,3)17-10(16)4-5-12-6-8-15-9-7-13-14-15/h7,9,12H,4-6,8H2,1-3H3
InChIKeyGAICFXUJXHYWSE-UHFFFAOYSA-N
XLogP0.60
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl (2-(1H-1,2,3-triazol-1-YL)ethyl)carbamate
CID 104099599
tert-butyl N-[(2R)-1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209397
tert-butyl N-[1-(triazol-1-yl)propan-2-yl]carbamate
CID 155209398
tert-butyl N-[(2S)-1-(triazol-1-yl)propan-2-yl]carbamate
CID 155227753
Methyl 2,2-dimethyl-3-(triazol-1-yl)propanoate
CID 174969911
Tert-butyl 2-methyl-3-(triazol-1-yl)propanoate
CID 176186461
Methyl 3-[3-(triazol-1-yl)propanoylamino]propanoate
CID 55029270
Ethyl 3-[3-(triazol-1-yl)propanoylamino]propanoate
CID 61802738
Methyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate
CID 79807376
Ethyl 3-[[2-(triazol-1-yl)acetyl]amino]propanoate
CID 79831428
Propan-2-yl 3-(triazol-1-yl)propanoate
CID 80157342
Tert-butyl 3-(triazol-1-yl)propanoate
CID 80157588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate?
The IUPAC name of tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate (CID 103263509) is tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate?
The canonical SMILES for tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate is CC(C)(C)OC(=O)CCNCCn1ccnn1.
What is the InChIKey of tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate?
The InChIKey is GAICFXUJXHYWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2/c1-11(2,3)17-10(16)4-5-12-6-8-15-9-7-13-14-15/h7,9,12H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate?
tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate has a molecular weight of 240.31 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(triazol-1-yl)ethylamino]propanoate is sourced from PubChem (CID 103263509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).