[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate

C24H35NO5Si — CID 139265819

IUPAC[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)NC1C1CCCC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C24H35NO5Si/c1-15(30-31(5,6)24(2,3)4)19-20(25-22(19)27)17-13-10-14-18(21(17)26)29-23(28)16-11-8-7-9-12-16/h7-9,11-12,15,17-20H,10,13-14H2,1-6H3,(H,25,27)/t15-,17?,18?,19-,20?/m1/s1
InChIKeyANCQZVUFAYNPCT-RWNDACCDSA-N
MW445.63 g/mol
LogP4.11
Rot. Bonds6

About [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate

[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate (PubChem CID 139265819) has the molecular formula C24H35NO5Si and a molecular weight of 445.63 g/mol. Its IUPAC name is [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate.

Molecular Properties

Compound Name[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate
PubChem CID139265819
Molecular FormulaC24H35NO5Si
Molecular Weight445.63 g/mol
Exact Mass445.23
IUPAC Name[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)NC1C1CCCC(OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C24H35NO5Si/c1-15(30-31(5,6)24(2,3)4)19-20(25-22(19)27)17-13-10-14-18(21(17)26)29-23(28)16-11-8-7-9-12-16/h7-9,11-12,15,17-20H,10,13-14H2,1-6H3,(H,25,27)/t15-,17?,18?,19-,20?/m1/s1
InChIKeyANCQZVUFAYNPCT-RWNDACCDSA-N
XLogP4.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[(2R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]pent-2-ynyl benzoate
CID 134972779
(4-tert-butylphenyl)methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(1R,3S)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]-2-oxoacetate
CID 57370265
tert-butyl 3-{[(2R,3S)-3-((1R)-1-{[(allyloxy)carbonyl]oxy}ethyl)-4-oxo-2-azetidinyl]acetyl}benzoate
CID 11546193
tert-butyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]benzoate
CID 11604778
tert-Butyl 3-{[(2R,3S)-3-((1R)-1-{[tert-butyl(dimethyl) silyl]oxy}-ethyl)-4-oxo-2-azetidinyl]acetyl}benzoate
CID 11640909
tert-butyl 3-({(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-2-azetidinyl}acetyl)benzoate
CID 11688567
(3S,4R)-4-[2-(1-benzyloxycarbonyl-1,2,3,6-tetrahydropyridin-4-yl)-2-oxoethyl]-3-[(1R)-1-t-butyldimethylsilyloxyethyl]-2-oxoazetidine
CID 15117237
methyl (7R)-7-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxopent-4-enoyloxy)azetidin-2-yl]-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 57291041
(3S,4R)-3-((1R)-1-{[tert-butyl(dimethyl)silyl]oxy}ethyl)-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one
CID 58691133
(3-{[(2R,3S)-3-((1R)-1-{[tert-butyl(dimethyl)silyl]oxy}ethyl)-4-oxoazetidin-2-yl]acetyl}phenyl)acetic acid
CID 58844200
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-2-oxoethyl]azetidin-2-one
CID 58844518
benzyl 4-acetyloxy-2-[3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobutanoate
CID 59248969

Frequently Asked Questions

What is the IUPAC name of [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate?
The IUPAC name of [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate (CID 139265819) is [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate.
What is the SMILES notation for [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate?
The canonical SMILES for [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)NC1C1CCCC(OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate?
The InChIKey is ANCQZVUFAYNPCT-RWNDACCDSA-N. The full InChI is InChI=1S/C24H35NO5Si/c1-15(30-31(5,6)24(2,3)4)19-20(25-22(19)27)17-13-10-14-18(21(17)26)29-23(28)16-11-8-7-9-12-16/h7-9,11-12,15,17-20H,10,13-14H2,1-6H3,(H,25,27)/t15-,17?,18?,19-,20?/m1/s1.
What are the key properties of [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate?
[3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate has a molecular weight of 445.63 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl] benzoate is sourced from PubChem (CID 139265819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).