3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid

C13H18Cl2N2O4 — CID 57090576

IUPAC3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid
SMILESC=C(CCl)C(C(=O)O)N1C(=O)C(NC(=O)C(C)CC)C1Cl
InChIInChI=1S/C13H18Cl2N2O4/c1-4-6(2)11(18)16-8-10(15)17(12(8)19)9(13(20)21)7(3)5-14/h6,8-10H,3-5H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyJMDYLKMCKUARHI-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.17
Rot. Bonds7

About 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid

3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid (PubChem CID 57090576) has the molecular formula C13H18Cl2N2O4 and a molecular weight of 337.20 g/mol. Its IUPAC name is 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid.

Molecular Properties

Compound Name3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid
PubChem CID57090576
Molecular FormulaC13H18Cl2N2O4
Molecular Weight337.20 g/mol
Exact Mass336.06
IUPAC Name3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid
SMILESC=C(CCl)C(C(=O)O)N1C(=O)C(NC(=O)C(C)CC)C1Cl
InChIInChI=1S/C13H18Cl2N2O4/c1-4-6(2)11(18)16-8-10(15)17(12(8)19)9(13(20)21)7(3)5-14/h6,8-10H,3-5H2,1-2H3,(H,16,18)(H,20,21)
InChIKeyJMDYLKMCKUARHI-UHFFFAOYSA-N
XLogP1.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid?
The IUPAC name of 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid (CID 57090576) is 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid.
What is the SMILES notation for 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid?
The canonical SMILES for 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid is C=C(CCl)C(C(=O)O)N1C(=O)C(NC(=O)C(C)CC)C1Cl.
What is the InChIKey of 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid?
The InChIKey is JMDYLKMCKUARHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O4/c1-4-6(2)11(18)16-8-10(15)17(12(8)19)9(13(20)21)7(3)5-14/h6,8-10H,3-5H2,1-2H3,(H,16,18)(H,20,21).
What are the key properties of 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid?
3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid has a molecular weight of 337.20 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2-[2-chloro-3-(2-methylbutanoylamino)-4-oxoazetidin-1-yl]but-3-enoic acid is sourced from PubChem (CID 57090576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).