2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride

C9H15ClN2O4 — CID 70612125

IUPAC2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride
SMILESCOC=C(C)C(C(=O)O)N1CC(N)C1=O.Cl
InChIInChI=1S/C9H14N2O4.ClH/c1-5(4-15-2)7(9(13)14)11-3-6(10)8(11)12;/h4,6-7H,3,10H2,1-2H3,(H,13,14);1H
InChIKeyNFKDLEGOHFOOHI-UHFFFAOYSA-N
MW250.68 g/mol
LogP-0.42
Rot. Bonds4

About 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride

2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride (PubChem CID 70612125) has the molecular formula C9H15ClN2O4 and a molecular weight of 250.68 g/mol. Its IUPAC name is 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride.

Molecular Properties

Compound Name2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride
PubChem CID70612125
Molecular FormulaC9H15ClN2O4
Molecular Weight250.68 g/mol
Exact Mass250.07
IUPAC Name2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride
SMILESCOC=C(C)C(C(=O)O)N1CC(N)C1=O.Cl
InChIInChI=1S/C9H14N2O4.ClH/c1-5(4-15-2)7(9(13)14)11-3-6(10)8(11)12;/h4,6-7H,3,10H2,1-2H3,(H,13,14);1H
InChIKeyNFKDLEGOHFOOHI-UHFFFAOYSA-N
XLogP-0.42
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.68
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride?
The IUPAC name of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride (CID 70612125) is 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride.
What is the SMILES notation for 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride?
The canonical SMILES for 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride is COC=C(C)C(C(=O)O)N1CC(N)C1=O.Cl.
What is the InChIKey of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride?
The InChIKey is NFKDLEGOHFOOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4.ClH/c1-5(4-15-2)7(9(13)14)11-3-6(10)8(11)12;/h4,6-7H,3,10H2,1-2H3,(H,13,14);1H.
What are the key properties of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride?
2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride has a molecular weight of 250.68 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride is sourced from PubChem (CID 70612125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).