tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate

C15H27N5O3 — CID 136585312

IUPACtert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate
SMILESCC(N[C@@H](C)CO)c1cn(C2CN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C15H27N5O3/c1-10(9-21)16-11(2)13-8-20(18-17-13)12-6-19(7-12)14(22)23-15(3,4)5/h8,10-12,16,21H,6-7,9H2,1-5H3/t10-,11?/m0/s1
InChIKeyVGKYGMAPPILFLF-VUWPPUDQSA-N
MW325.41 g/mol
LogP1.10
Rot. Bonds5

About tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate (PubChem CID 136585312) has the molecular formula C15H27N5O3 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate
PubChem CID136585312
Molecular FormulaC15H27N5O3
Molecular Weight325.41 g/mol
Exact Mass325.21
IUPAC Nametert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate
SMILESCC(N[C@@H](C)CO)c1cn(C2CN(C(=O)OC(C)(C)C)C2)nn1
InChIInChI=1S/C15H27N5O3/c1-10(9-21)16-11(2)13-8-20(18-17-13)12-6-19(7-12)14(22)23-15(3,4)5/h8,10-12,16,21H,6-7,9H2,1-5H3/t10-,11?/m0/s1
InChIKeyVGKYGMAPPILFLF-VUWPPUDQSA-N
XLogP1.10
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate (CID 136585312) is tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate is CC(N[C@@H](C)CO)c1cn(C2CN(C(=O)OC(C)(C)C)C2)nn1.
What is the InChIKey of tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate?
The InChIKey is VGKYGMAPPILFLF-VUWPPUDQSA-N. The full InChI is InChI=1S/C15H27N5O3/c1-10(9-21)16-11(2)13-8-20(18-17-13)12-6-19(7-12)14(22)23-15(3,4)5/h8,10-12,16,21H,6-7,9H2,1-5H3/t10-,11?/m0/s1.
What are the key properties of tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]triazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 136585312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).