tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate

C13H21N5O3 — CID 118390224

IUPACtert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate
SMILESC[C@@H]1C(=O)N[C@@H]1Cn1ncc(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H21N5O3/c1-8-10(16-11(8)19)7-18-15-6-9(17-18)5-14-12(20)21-13(2,3)4/h6,8,10H,5,7H2,1-4H3,(H,14,20)(H,16,19)/t8-,10+/m0/s1
InChIKeyXWOFCMSAWPFBOD-WCBMZHEXSA-N
MW295.34 g/mol
LogP0.44
Rot. Bonds4

About tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate

tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate (PubChem CID 118390224) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate
PubChem CID118390224
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate
SMILESC[C@@H]1C(=O)N[C@@H]1Cn1ncc(CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C13H21N5O3/c1-8-10(16-11(8)19)7-18-15-6-9(17-18)5-14-12(20)21-13(2,3)4/h6,8,10H,5,7H2,1-4H3,(H,14,20)(H,16,19)/t8-,10+/m0/s1
InChIKeyXWOFCMSAWPFBOD-WCBMZHEXSA-N
XLogP0.44
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate (CID 118390224) is tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate is C[C@@H]1C(=O)N[C@@H]1Cn1ncc(CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
The InChIKey is XWOFCMSAWPFBOD-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-8-10(16-11(8)19)7-18-15-6-9(17-18)5-14-12(20)21-13(2,3)4/h6,8,10H,5,7H2,1-4H3,(H,14,20)(H,16,19)/t8-,10+/m0/s1.
What are the key properties of tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate?
tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[[(2S,3S)-3-methyl-4-oxoazetidin-2-yl]methyl]triazol-4-yl]methyl]carbamate is sourced from PubChem (CID 118390224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).