benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C17H22N2O5 — CID 12961433

IUPACbenzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccccc1)N1C(=O)C(N)C1OCCO
InChIInChI=1S/C17H22N2O5/c1-11(2)14(17(22)24-10-12-6-4-3-5-7-12)19-15(21)13(18)16(19)23-9-8-20/h3-7,13,16,20H,8-10,18H2,1-2H3
InChIKeyKUJCBCSDFCQXFN-UHFFFAOYSA-N
MW334.37 g/mol
LogP0.53
Rot. Bonds7

About benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 12961433) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID12961433
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Namebenzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OCc1ccccc1)N1C(=O)C(N)C1OCCO
InChIInChI=1S/C17H22N2O5/c1-11(2)14(17(22)24-10-12-6-4-3-5-7-12)19-15(21)13(18)16(19)23-9-8-20/h3-7,13,16,20H,8-10,18H2,1-2H3
InChIKeyKUJCBCSDFCQXFN-UHFFFAOYSA-N
XLogP0.53
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate 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 benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 12961433) is benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OCc1ccccc1)N1C(=O)C(N)C1OCCO.
What is the InChIKey of benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is KUJCBCSDFCQXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-11(2)14(17(22)24-10-12-6-4-3-5-7-12)19-15(21)13(18)16(19)23-9-8-20/h3-7,13,16,20H,8-10,18H2,1-2H3.
What are the key properties of benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 334.37 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-amino-2-(2-hydroxyethoxy)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 12961433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).