prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate

C18H28ClN3O5Si — CID 57212251

IUPACprop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](Cl)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28ClN3O5Si/c1-8-9-26-17(25)14(22-20)15(23)12(19)13-11(16(24)21-13)10(2)27-28(6,7)18(3,4)5/h8,10-13H,1,9H2,2-7H3,(H,21,24)/t10-,11-,12+,13+/m1/s1
InChIKeyUUBBQWHKKUBLCT-NDBYEHHHSA-N
MW429.98 g/mol
LogP2.09
Rot. Bonds9

About prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate

prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate (PubChem CID 57212251) has the molecular formula C18H28ClN3O5Si and a molecular weight of 429.98 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate
PubChem CID57212251
Molecular FormulaC18H28ClN3O5Si
Molecular Weight429.98 g/mol
Exact Mass429.15
IUPAC Nameprop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](Cl)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H28ClN3O5Si/c1-8-9-26-17(25)14(22-20)15(23)12(19)13-11(16(24)21-13)10(2)27-28(6,7)18(3,4)5/h8,10-13H,1,9H2,2-7H3,(H,21,24)/t10-,11-,12+,13+/m1/s1
InChIKeyUUBBQWHKKUBLCT-NDBYEHHHSA-N
XLogP2.09
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-6-fluoro-3-oxohexanoate
CID 136453814
(3S,4R)-3-[(R)-1-t-butyldimethylsilyloxyethyl]-4-[(R)-1-methyl-3-allyloxycarbonyl-2-oxopropyl]-2-azetidinone
CID 14138755
prop-2-enyl 2-diazo-3-oxo-4-[(2R,3S)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate
CID 57097501
prop-2-enyl (4S)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57162656
prop-2-enyl (4R)-4-acetylsulfanyl-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57163929
Prop-2-enyl 4-acetylsulfanyl-4-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57223202
allyl (4R)-4-[(2R,3S)-3-{(1R)-1-allyloxycarbonyloxyethyl}-4-oxoazetidin-2-yl]-2-diazo-3-oxopentanoate
CID 57256977
prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxobutanoate
CID 57316894
prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxobutanoate
CID 67849675
allyl (4R)-2-diazo-4-[(2R,3S)-3-{(1R)-1-(t-butyldimethylsilyloxy)ethyl}-4-oxoazetidine-2-yl]-3-oxopentanoate
CID 131715918
prop-2-enyl 2-diazo-3-oxo-4-[(2R)-4-oxo-3-[(1R)-1-prop-2-enoxycarbonyloxyethyl]azetidin-2-yl]butanoate
CID 136430204
prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-diazo-3-oxohexanoate
CID 136445867

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate?
The IUPAC name of prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate (CID 57212251) is prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate?
The canonical SMILES for prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate is C=CCOC(=O)C(=[N+]=[N-])C(=O)[C@@H](Cl)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate?
The InChIKey is UUBBQWHKKUBLCT-NDBYEHHHSA-N. The full InChI is InChI=1S/C18H28ClN3O5Si/c1-8-9-26-17(25)14(22-20)15(23)12(19)13-11(16(24)21-13)10(2)27-28(6,7)18(3,4)5/h8,10-13H,1,9H2,2-7H3,(H,21,24)/t10-,11-,12+,13+/m1/s1.
What are the key properties of prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate?
prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate has a molecular weight of 429.98 g/mol, XLogP of 2.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-4-chloro-2-diazo-3-oxobutanoate is sourced from PubChem (CID 57212251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).