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

C20H21ClN2O5 — CID 22788817

IUPACtert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(C)(C)C)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C20H21ClN2O5/c1-10(2)13(19(27)28-20(3,4)5)22-15(21)14(18(22)26)23-16(24)11-8-6-7-9-12(11)17(23)25/h6-9,14-15H,1-5H3/t14-,15-/m1/s1
InChIKeyZJPVVHMSDMQNKW-HUUCEWRRSA-N
MW404.85 g/mol
LogP2.69
Rot. Bonds3

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

tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 22788817) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID22788817
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Nametert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(C)(C)C)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C20H21ClN2O5/c1-10(2)13(19(27)28-20(3,4)5)22-15(21)14(18(22)26)23-16(24)11-8-6-7-9-12(11)17(23)25/h6-9,14-15H,1-5H3/t14-,15-/m1/s1
InChIKeyZJPVVHMSDMQNKW-HUUCEWRRSA-N
XLogP2.69
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

(2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoic acid
CID 46887810
2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid
CID 46887812
(3s,4s)-4-Acetoxy-1-(2-methyl-1-methoxycarbonyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 10883554
4-Acetoxy-1-(1-methoxycarbonyl-2-methyl-1-propenyl)-3-phthalimido-2-azetidinone
CID 13366090
methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate
CID 11144442
methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 12959529
prop-2-enyl 2-chloro-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]acetate
CID 101243596
(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-1-(3-methoxy-3-oxoprop-1-en-2-yl)-4-oxoazetidine-2-carboxylate
CID 134852549
methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate
CID 134872230
tert-butyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-isocyanatopropanoate
CID 134916903
tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 134927772
methyl 2-[(3R,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-2-enoate
CID 134928728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 22788817) is tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is CC(C)=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 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is ZJPVVHMSDMQNKW-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-10(2)13(19(27)28-20(3,4)5)22-15(21)14(18(22)26)23-16(24)11-8-6-7-9-12(11)17(23)25/h6-9,14-15H,1-5H3/t14-,15-/m1/s1.
What are the key properties of tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 404.85 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S,3S)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 22788817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).