tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

C19H19ClN2O6 — CID 54676608

IUPACtert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C19H19ClN2O6/c1-9(23)12(18(27)28-19(2,3)4)21-14(20)13(17(21)26)22-15(24)10-7-5-6-8-11(10)16(22)25/h5-8,13-14,23H,1-4H3/b12-9-/t13-,14+/m0/s1
InChIKeyXKLBEGAMAAOIAU-JKOFNFNQSA-N
MW406.82 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 54676608) has the molecular formula C19H19ClN2O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID54676608
Molecular FormulaC19H19ClN2O6
Molecular Weight406.82 g/mol
Exact Mass406.09
IUPAC Nametert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(\C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C19H19ClN2O6/c1-9(23)12(18(27)28-19(2,3)4)21-14(20)13(17(21)26)22-15(24)10-7-5-6-8-11(10)16(22)25/h5-8,13-14,23H,1-4H3/b12-9-/t13-,14+/m0/s1
InChIKeyXKLBEGAMAAOIAU-JKOFNFNQSA-N
XLogP2.19
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-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 tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (CID 54676608) is tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is C/C(O)=C(\C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl.
What is the InChIKey of tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is XKLBEGAMAAOIAU-JKOFNFNQSA-N. The full InChI is InChI=1S/C19H19ClN2O6/c1-9(23)12(18(27)28-19(2,3)4)21-14(20)13(17(21)26)22-15(24)10-7-5-6-8-11(10)16(22)25/h5-8,13-14,23H,1-4H3/b12-9-/t13-,14+/m0/s1.
What are the key properties of tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 406.82 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 54676608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).