1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone

C25H31NO2Si — CID 171719073

IUPAC1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)C1(C)CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C25H31NO2Si/c1-24(2,3)29(21-12-8-6-9-13-21,22-14-10-7-11-15-22)28-20-16-17-25(4,18-20)23(27)19-26-5/h6-15,20H,16-19H2,1-4H3
InChIKeyQAQDHFFJEOLAFQ-UHFFFAOYSA-N
MW405.61 g/mol
LogP4.61
Rot. Bonds6

About 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone

1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone (PubChem CID 171719073) has the molecular formula C25H31NO2Si and a molecular weight of 405.61 g/mol. Its IUPAC name is 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone.

Molecular Properties

Compound Name1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone
PubChem CID171719073
Molecular FormulaC25H31NO2Si
Molecular Weight405.61 g/mol
Exact Mass405.21
IUPAC Name1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone
SMILES[C-]#[N+]CC(=O)C1(C)CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C25H31NO2Si/c1-24(2,3)29(21-12-8-6-9-13-21,22-14-10-7-11-15-22)28-20-16-17-25(4,18-20)23(27)19-26-5/h6-15,20H,16-19H2,1-4H3
InChIKeyQAQDHFFJEOLAFQ-UHFFFAOYSA-N
XLogP4.61
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.61
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloroethanone
CID 88611275
[(3R,5S)-3-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]dec-9-en-9-yl]methanol
CID 173098272
(1R,3R,4S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1,4-dimethylcyclohexane-1-carboxylic acid
CID 67319834
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
3-[tert-butyl(diphenyl)silyl]oxycyclobutan-1-ol
CID 59414974
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
4-[tert-butyl(diphenyl)silyl]oxy-N-methoxy-N-methylcyclohexane-1-carboxamide
CID 89407420

Frequently Asked Questions

What is the IUPAC name of 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone?
The IUPAC name of 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone (CID 171719073) is 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone.
What is the SMILES notation for 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone?
The canonical SMILES for 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone is [C-]#[N+]CC(=O)C1(C)CCC(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone?
The InChIKey is QAQDHFFJEOLAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2Si/c1-24(2,3)29(21-12-8-6-9-13-21,22-14-10-7-11-15-22)28-20-16-17-25(4,18-20)23(27)19-26-5/h6-15,20H,16-19H2,1-4H3.
What are the key properties of 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone?
1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone has a molecular weight of 405.61 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[tert-butyl(diphenyl)silyl]oxy-1-methylcyclopentyl]-2-isocyanoethanone is sourced from PubChem (CID 171719073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).