[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate

C14H26F2N2O3Si — CID 176610763

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CC#N)OC(=O)NCC(F)F
InChIInChI=1S/C14H26F2N2O3Si/c1-10(21-22(5,6)14(2,3)4)11(7-8-17)20-13(19)18-9-12(15)16/h10-12H,7,9H2,1-6H3,(H,18,19)
InChIKeyMRVOXGLAKYAXDU-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.67
Rot. Bonds7

About [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate

[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate (PubChem CID 176610763) has the molecular formula C14H26F2N2O3Si and a molecular weight of 336.46 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate
PubChem CID176610763
Molecular FormulaC14H26F2N2O3Si
Molecular Weight336.46 g/mol
Exact Mass336.17
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CC#N)OC(=O)NCC(F)F
InChIInChI=1S/C14H26F2N2O3Si/c1-10(21-22(5,6)14(2,3)4)11(7-8-17)20-13(19)18-9-12(15)16/h10-12H,7,9H2,1-6H3,(H,18,19)
InChIKeyMRVOXGLAKYAXDU-UHFFFAOYSA-N
XLogP3.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2-difluoroethylamino)butan-1-ol
CID 169181755
3-[tert-butyl(dimethyl)silyl]oxy-4-chlorobutanenitrile
CID 5097328
tert-butyl N-[1-(2,2-difluoroethylamino)-1-oxopropan-2-yl]carbamate
CID 130290980
[(2S,3R,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-trimethylsilylhex-5-yn-3-yl] acetate
CID 101168220
methyl (2R,3S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 10879449
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880863
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-hydroxypropyl]carbamate
CID 140880873
(3R,4R)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3-methylhexanenitrile
CID 101210753
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoate
CID 14264897
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobutan-2-yl]carbamate
CID 11079679
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(methylaminomethyl)butanoate
CID 57178030
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylpentanoic acid
CID 100971723

Frequently Asked Questions

What is the IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate (CID 176610763) is [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate is CC(O[Si](C)(C)C(C)(C)C)C(CC#N)OC(=O)NCC(F)F.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate?
The InChIKey is MRVOXGLAKYAXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F2N2O3Si/c1-10(21-22(5,6)14(2,3)4)11(7-8-17)20-13(19)18-9-12(15)16/h10-12H,7,9H2,1-6H3,(H,18,19).
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate?
[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate has a molecular weight of 336.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl] N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 176610763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).