prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate

C23H25ClN2O7 — CID 88601949

IUPACprop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
SMILESC=CCOC(=O)[C@H](Cl)N1C(=O)[C@@H](CC[C@@H]2COC(C)(C)O2)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25ClN2O7/c1-4-11-31-22(30)17(24)25-18(26-19(27)14-7-5-6-8-15(14)20(26)28)16(21(25)29)10-9-13-12-32-23(2,3)33-13/h4-8,13,16-18H,1,9-12H2,2-3H3/t13-,16+,17-,18+/m1/s1
InChIKeyCBQHSMNZOZOMRW-RNJTYBCJSA-N
MW476.91 g/mol
LogP2.29
Rot. Bonds8

About prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate

prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate (PubChem CID 88601949) has the molecular formula C23H25ClN2O7 and a molecular weight of 476.91 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
PubChem CID88601949
Molecular FormulaC23H25ClN2O7
Molecular Weight476.91 g/mol
Exact Mass476.14
IUPAC Nameprop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
SMILESC=CCOC(=O)[C@H](Cl)N1C(=O)[C@@H](CC[C@@H]2COC(C)(C)O2)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H25ClN2O7/c1-4-11-31-22(30)17(24)25-18(26-19(27)14-7-5-6-8-15(14)20(26)28)16(21(25)29)10-9-13-12-32-23(2,3)33-13/h4-8,13,16-18H,1,9-12H2,2-3H3/t13-,16+,17-,18+/m1/s1
InChIKeyCBQHSMNZOZOMRW-RNJTYBCJSA-N
XLogP2.29
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Analyze prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl (2R)-2-chloro-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate
CID 57183650
prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 57216800
prop-2-enyl 2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 57311568
prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 57324896
prop-2-enyl 2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 70354774
prop-2-enyl 2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-lambda5-phosphanylidene)acetate
CID 88507879

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
The IUPAC name of prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate (CID 88601949) is prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate is C=CCOC(=O)[C@H](Cl)N1C(=O)[C@@H](CC[C@@H]2COC(C)(C)O2)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
The InChIKey is CBQHSMNZOZOMRW-RNJTYBCJSA-N. The full InChI is InChI=1S/C23H25ClN2O7/c1-4-11-31-22(30)17(24)25-18(26-19(27)14-7-5-6-8-15(14)20(26)28)16(21(25)29)10-9-13-12-32-23(2,3)33-13/h4-8,13,16-18H,1,9-12H2,2-3H3/t13-,16+,17-,18+/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate?
prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate has a molecular weight of 476.91 g/mol, XLogP of 2.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-chloro-2-[(2R,3S)-3-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 88601949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).