ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate

C6H6N2O3 — CID 118933775

IUPACethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
SMILESC#COC(=O)N[C@H]1CNC1=O
InChIInChI=1S/C6H6N2O3/c1-2-11-6(10)8-4-3-7-5(4)9/h1,4H,3H2,(H,7,9)(H,8,10)/t4-/m0/s1
InChIKeyWXAXXARAWRSZGE-BYPYZUCNSA-N
MW154.12 g/mol
LogP-1.20
Rot. Bonds1

About ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate

ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate (PubChem CID 118933775) has the molecular formula C6H6N2O3 and a molecular weight of 154.12 g/mol. Its IUPAC name is ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate.

Molecular Properties

Compound Nameethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
PubChem CID118933775
Molecular FormulaC6H6N2O3
Molecular Weight154.12 g/mol
Exact Mass154.04
IUPAC Nameethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate
SMILESC#COC(=O)N[C@H]1CNC1=O
InChIInChI=1S/C6H6N2O3/c1-2-11-6(10)8-4-3-7-5(4)9/h1,4H,3H2,(H,7,9)(H,8,10)/t4-/m0/s1
InChIKeyWXAXXARAWRSZGE-BYPYZUCNSA-N
XLogP-1.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The IUPAC name of ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate (CID 118933775) is ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate.
What is the SMILES notation for ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The canonical SMILES for ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate is C#COC(=O)N[C@H]1CNC1=O.
What is the InChIKey of ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
The InChIKey is WXAXXARAWRSZGE-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H6N2O3/c1-2-11-6(10)8-4-3-7-5(4)9/h1,4H,3H2,(H,7,9)(H,8,10)/t4-/m0/s1.
What are the key properties of ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate?
ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate has a molecular weight of 154.12 g/mol, XLogP of -1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl N-[(3S)-2-oxoazetidin-3-yl]carbamate is sourced from PubChem (CID 118933775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).