prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate

C18H28ClN3O5Si — CID 173397078

IUPACprop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)[C@H](Cl)[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C18H28ClN3O5Si/c1-8-9-26-16(25)13(22-20)14(23)11(19)12-10(15(24)21-12)18(5,17(2,3)4)27-28(6)7/h8,10-12,28H,1,9H2,2-7H3,(H,21,24)/t10-,11-,12+,18-/m1/s1
InChIKeyWBHKUCGNRIHLNW-FEIHFNIMSA-N
MW429.98 g/mol
LogP1.48
Rot. Bonds9

About prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate

prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate (PubChem CID 173397078) has the molecular formula C18H28ClN3O5Si and a molecular weight of 429.98 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
PubChem CID173397078
Molecular FormulaC18H28ClN3O5Si
Molecular Weight429.98 g/mol
Exact Mass429.15
IUPAC Nameprop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate
SMILESC=CCOC(=O)C(=[N+]=[N-])C(=O)[C@H](Cl)[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C18H28ClN3O5Si/c1-8-9-26-16(25)13(22-20)14(23)11(19)12-10(15(24)21-12)18(5,17(2,3)4)27-28(6)7/h8,10-12,28H,1,9H2,2-7H3,(H,21,24)/t10-,11-,12+,18-/m1/s1
InChIKeyWBHKUCGNRIHLNW-FEIHFNIMSA-N
XLogP1.48
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 ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
The IUPAC name of prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate (CID 173397078) is prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate is C=CCOC(=O)C(=[N+]=[N-])C(=O)[C@H](Cl)[C@H]1NC(=O)[C@@H]1[C@@](C)(O[SiH](C)C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
The InChIKey is WBHKUCGNRIHLNW-FEIHFNIMSA-N. The full InChI is InChI=1S/C18H28ClN3O5Si/c1-8-9-26-16(25)13(22-20)14(23)11(19)12-10(15(24)21-12)18(5,17(2,3)4)27-28(6)7/h8,10-12,28H,1,9H2,2-7H3,(H,21,24)/t10-,11-,12+,18-/m1/s1.
What are the key properties of prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate?
prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate has a molecular weight of 429.98 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-4-chloro-2-diazo-4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-4-oxoazetidin-2-yl]-3-oxobutanoate is sourced from PubChem (CID 173397078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).