methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate

C21H38O3Si — CID 11617570

IUPACmethyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate
SMILESCOC(=O)C#CC[C@H]1[C@@H](C(C)C)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)17-13-14-21(6,15-24-25(8,9)20(3,4)5)18(17)11-10-12-19(22)23-7/h16-18H,11,13-15H2,1-9H3/t17-,18+,21-/m1/s1
InChIKeyASRTUPRIQFDJLS-LVCYWYKZSA-N
MW366.62 g/mol
LogP5.26
Rot. Bonds5

About methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate

methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate (PubChem CID 11617570) has the molecular formula C21H38O3Si and a molecular weight of 366.62 g/mol. Its IUPAC name is methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate
PubChem CID11617570
Molecular FormulaC21H38O3Si
Molecular Weight366.62 g/mol
Exact Mass366.26
IUPAC Namemethyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate
SMILESCOC(=O)C#CC[C@H]1[C@@H](C(C)C)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H38O3Si/c1-16(2)17-13-14-21(6,15-24-25(8,9)20(3,4)5)18(17)11-10-12-19(22)23-7/h16-18H,11,13-15H2,1-9H3/t17-,18+,21-/m1/s1
InChIKeyASRTUPRIQFDJLS-LVCYWYKZSA-N
XLogP5.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-bromo-4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-enoate
CID 11259743
methyl 6-[(1S,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-prop-1-en-2-yl-2-triethylsilyloxycyclobutyl]hex-2-ynoate
CID 11092244
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl (Z)-6-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-7-en-2-ynoate
CID 14903688
methyl 5-[tert-butyl(diphenyl)silyl]oxypent-2-ynoate
CID 10926656
methyl (3S)-4-[tert-butyl(dimethyl)silyl]oxy-3-methylbutanoate
CID 11817464
1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclobutan-1-ol
CID 70362766
methyl 3-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]prop-2-ynoate
CID 67983384
[(1R,2R,3S,4S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
CID 18650455
tert-butyl-[(4-ethenyl-4-methoxycyclohexyl)methoxy]-dimethylsilane
CID 123320294
[3-[tert-butyl(dimethyl)silyl]oxy-2-cyclobutylpropyl] acetate
CID 140781546
[1-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclopropyl]methanol
CID 59000904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate?
The IUPAC name of methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate (CID 11617570) is methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate.
What is the SMILES notation for methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate?
The canonical SMILES for methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate is COC(=O)C#CC[C@H]1[C@@H](C(C)C)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate?
The InChIKey is ASRTUPRIQFDJLS-LVCYWYKZSA-N. The full InChI is InChI=1S/C21H38O3Si/c1-16(2)17-13-14-21(6,15-24-25(8,9)20(3,4)5)18(17)11-10-12-19(22)23-7/h16-18H,11,13-15H2,1-9H3/t17-,18+,21-/m1/s1.
What are the key properties of methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate?
methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate has a molecular weight of 366.62 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methyl-5-propan-2-ylcyclopentyl]but-2-ynoate is sourced from PubChem (CID 11617570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).