2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid

C8H10ClNO4 — CID 70610179

IUPAC2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid
SMILESCCC(O)=C(C(=O)O)N1C(=O)CC1Cl
InChIInChI=1S/C8H10ClNO4/c1-2-4(11)7(8(13)14)10-5(9)3-6(10)12/h5,11H,2-3H2,1H3,(H,13,14)
InChIKeyUHDJBBIEYVTAJS-UHFFFAOYSA-N
MW219.62 g/mol
LogP1.05
Rot. Bonds3

About 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid

2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid (PubChem CID 70610179) has the molecular formula C8H10ClNO4 and a molecular weight of 219.62 g/mol. Its IUPAC name is 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid
PubChem CID70610179
Molecular FormulaC8H10ClNO4
Molecular Weight219.62 g/mol
Exact Mass219.03
IUPAC Name2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid
SMILESCCC(O)=C(C(=O)O)N1C(=O)CC1Cl
InChIInChI=1S/C8H10ClNO4/c1-2-4(11)7(8(13)14)10-5(9)3-6(10)12/h5,11H,2-3H2,1H3,(H,13,14)
InChIKeyUHDJBBIEYVTAJS-UHFFFAOYSA-N
XLogP1.05
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-(2-methylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoic acid
CID 70611129
(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611156
(Z)-2-(2,5-dioxopyrrolidin-1-yl)-3-ethylbut-2-enedioic acid
CID 175921450
(5S)-5-acetyl-1-propanoylpyrrolidin-3-one
CID 142269087
2-oxo-2-[(4R)-2-oxo-4-(2-oxopropyl)azetidin-1-yl]acetic acid
CID 70489313
(2S)-2-(4-chloro-2-oxopyrrolidin-1-yl)butanoic acid
CID 168686963
2-chloro-3-hydroxypent-2-enoic acid
CID 134274549
2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-(2-methoxyethylsulfanyl)-4-oxopent-2-enoic acid
CID 70417818
1-hydroxy-3-propanoylpyrrolidine-2,5-dione
CID 18938729
[2-oxo-2-(2-oxo-4-propanoyloxyazetidin-1-yl)ethyl] 2,2-dimethylbutanoate
CID 67963943
2-methyl-3-(4-methyl-2,6-dioxopiperidin-1-yl)propanoic acid
CID 62933969
2-(4-chloro-2-oxopyrrolidin-1-yl)hexanoic acid
CID 168686944

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid?
The IUPAC name of 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid (CID 70610179) is 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid.
What is the SMILES notation for 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid?
The canonical SMILES for 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid is CCC(O)=C(C(=O)O)N1C(=O)CC1Cl.
What is the InChIKey of 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid?
The InChIKey is UHDJBBIEYVTAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO4/c1-2-4(11)7(8(13)14)10-5(9)3-6(10)12/h5,11H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid?
2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid has a molecular weight of 219.62 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-oxoazetidin-1-yl)-3-hydroxypent-2-enoic acid is sourced from PubChem (CID 70610179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).