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

C9H14N2O4 — CID 56612854

IUPAC2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid
SMILESCOC=C(C)C(C(=O)O)N1CC(N)C1=O
InChIInChI=1S/C9H14N2O4/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)
InChIKeyNYEVHMMTMUFQNO-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.84
Rot. Bonds4

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

2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid (PubChem CID 56612854) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid.

Molecular Properties

Compound Name2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid
PubChem CID56612854
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid
SMILESCOC=C(C)C(C(=O)O)N1CC(N)C1=O
InChIInChI=1S/C9H14N2O4/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)
InChIKeyNYEVHMMTMUFQNO-UHFFFAOYSA-N
XLogP-0.84
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.84
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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Related Compounds

2-(3-Acetamido-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 20407163
2-(3-Amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 20407193
2-[3-[(2-Cyanoacetyl)amino]-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57071517
2-(3-Amino-2-fluoro-4-oxoazetidin-1-yl)-3-methylbut-3-enoate
CID 20407192
2-[(3S)-3-amino-2-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57170154
2-(3-Amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid;hydrochloride
CID 70612125
2-(3-Acetamido-2-oxoazetidin-1-yl)-3-methylbut-3-enoic acid
CID 70591772

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid?
The IUPAC name of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid (CID 56612854) is 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid.
What is the SMILES notation for 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid?
The canonical SMILES for 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid is COC=C(C)C(C(=O)O)N1CC(N)C1=O.
What is the InChIKey of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid?
The InChIKey is NYEVHMMTMUFQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/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).
What are the key properties of 2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid?
2-(3-amino-2-oxoazetidin-1-yl)-4-methoxy-3-methylbut-3-enoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.84, 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 is sourced from PubChem (CID 56612854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).