methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

C9H13N5O4 — CID 112531408

IUPACmethyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)N2CC(O)C2)n1
InChIInChI=1S/C9H13N5O4/c1-18-9(17)11-7-2-10-14(12-7)5-8(16)13-3-6(15)4-13/h2,6,15H,3-5H2,1H3,(H,11,12,17)
InChIKeyQCENXCHVPBJMKI-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.34
Rot. Bonds3

About methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112531408) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112531408
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Namemethyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)N2CC(O)C2)n1
InChIInChI=1S/C9H13N5O4/c1-18-9(17)11-7-2-10-14(12-7)5-8(16)13-3-6(15)4-13/h2,6,15H,3-5H2,1H3,(H,11,12,17)
InChIKeyQCENXCHVPBJMKI-UHFFFAOYSA-N
XLogP-1.34
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate (CID 112531408) is methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cnn(CC(=O)N2CC(O)C2)n1.
What is the InChIKey of methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is QCENXCHVPBJMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O4/c1-18-9(17)11-7-2-10-14(12-7)5-8(16)13-3-6(15)4-13/h2,6,15H,3-5H2,1H3,(H,11,12,17).
What are the key properties of methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 255.23 g/mol, XLogP of -1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112531408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).