methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C17H15ClN2O5 — CID 12959529

IUPACmethyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C1Cl
InChIInChI=1S/C17H15ClN2O5/c1-8(2)11(17(24)25-3)19-13(18)12(16(19)23)20-14(21)9-6-4-5-7-10(9)15(20)22/h4-7,12-13H,1-3H3/t12-,13?/m0/s1
InChIKeyNTCATSJVDSRHDP-UEWDXFNNSA-N
MW362.77 g/mol
LogP1.53
Rot. Bonds3

About methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 12959529) has the molecular formula C17H15ClN2O5 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID12959529
Molecular FormulaC17H15ClN2O5
Molecular Weight362.77 g/mol
Exact Mass362.07
IUPAC Namemethyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCOC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C1Cl
InChIInChI=1S/C17H15ClN2O5/c1-8(2)11(17(24)25-3)19-13(18)12(16(19)23)20-14(21)9-6-4-5-7-10(9)15(20)22/h4-7,12-13H,1-3H3/t12-,13?/m0/s1
InChIKeyNTCATSJVDSRHDP-UEWDXFNNSA-N
XLogP1.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.53
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

benzyl (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]propanoate
CID 46861759
(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
benzyl 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]acetate
CID 46887811
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 (6R,7R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10861260
methyl (2S)-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]-2,3-dihydropyrrole-2-carboxylate
CID 11078731
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
2-[(6R,7R)-3-methyl-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-en-7-yl]isoindole-1,3-dione
CID 14543402
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 12959529) is methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is COC(=O)C(=C(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)C1Cl.
What is the InChIKey of methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is NTCATSJVDSRHDP-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H15ClN2O5/c1-8(2)11(17(24)25-3)19-13(18)12(16(19)23)20-14(21)9-6-4-5-7-10(9)15(20)22/h4-7,12-13H,1-3H3/t12-,13?/m0/s1.
What are the key properties of methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 362.77 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 12959529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).