cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate

C21H29NO4Si — CID 174178750

IUPACcyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCCC=O)[C@H]1C(=O)OCc1c#cccc1
InChIInChI=1S/C21H29NO4Si/c1-21(2,3)27(4,5)22-18(17(19(22)24)13-9-10-14-23)20(25)26-15-16-11-7-6-8-12-16/h6-7,11,14,17-18H,9-10,13,15H2,1-5H3/t17-,18+/m1/s1
InChIKeyLFXOKZJBZGBKQT-MSOLQXFVSA-N
MW387.55 g/mol
LogP3.53
Rot. Bonds8

About cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate

cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate (PubChem CID 174178750) has the molecular formula C21H29NO4Si and a molecular weight of 387.55 g/mol. Its IUPAC name is cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namecyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate
PubChem CID174178750
Molecular FormulaC21H29NO4Si
Molecular Weight387.55 g/mol
Exact Mass387.19
IUPAC Namecyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCCC=O)[C@H]1C(=O)OCc1c#cccc1
InChIInChI=1S/C21H29NO4Si/c1-21(2,3)27(4,5)22-18(17(19(22)24)13-9-10-14-23)20(25)26-15-16-11-7-6-8-12-16/h6-7,11,14,17-18H,9-10,13,15H2,1-5H3/t17-,18+/m1/s1
InChIKeyLFXOKZJBZGBKQT-MSOLQXFVSA-N
XLogP3.53
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
CID 140683989
benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
CID 159255016
benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
CID 70878650
phenyl N-[N'-[4-[(3R,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-(2-phenylethenyl)azetidin-3-yl]butyl]-N-phenoxycarbonylcarbamimidoyl]carbamate
CID 54107307
1-[tert-butyl(dimethyl)silyl]-4-(2-diazoacetyl)-3-ethylazetidin-2-one
CID 140707646
3-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]-2,2-dimethylpropanal
CID 56616376
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719
benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70018383
tert-butyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-ethenyl-4-oxoazetidine-2-carboxylate
CID 12972862
(3R,4R)-3-amino-1-[tert-butyl(dimethyl)silyl]-4-(hydroxymethyl)azetidin-2-one
CID 18632702
benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
CID 15392000
(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 10037438

Frequently Asked Questions

What is the IUPAC name of cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate?
The IUPAC name of cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate (CID 174178750) is cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate.
What is the SMILES notation for cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate?
The canonical SMILES for cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate is CC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCCC=O)[C@H]1C(=O)OCc1c#cccc1.
What is the InChIKey of cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate?
The InChIKey is LFXOKZJBZGBKQT-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H29NO4Si/c1-21(2,3)27(4,5)22-18(17(19(22)24)13-9-10-14-23)20(25)26-15-16-11-7-6-8-12-16/h6-7,11,14,17-18H,9-10,13,15H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate?
cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate has a molecular weight of 387.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate is sourced from PubChem (CID 174178750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).