2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C20H37F2NO4Si — CID 58246567

IUPAC2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCN(CC(CC(=O)OCC[Si](C)(C)C)CC1CC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37F2NO4Si/c1-19(2,3)27-18(25)23(4)14-15(10-16-12-20(21,22)13-16)11-17(24)26-8-9-28(5,6)7/h15-16H,8-14H2,1-7H3
InChIKeyGYDLFHPMBQUUHE-UHFFFAOYSA-N
MW421.60 g/mol
LogP5.18
Rot. Bonds9

About 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 58246567) has the molecular formula C20H37F2NO4Si and a molecular weight of 421.60 g/mol. Its IUPAC name is 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID58246567
Molecular FormulaC20H37F2NO4Si
Molecular Weight421.60 g/mol
Exact Mass421.25
IUPAC Name2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCN(CC(CC(=O)OCC[Si](C)(C)C)CC1CC(F)(F)C1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H37F2NO4Si/c1-19(2,3)27-18(25)23(4)14-15(10-16-12-20(21,22)13-16)11-17(24)26-8-9-28(5,6)7/h15-16H,8-14H2,1-7H3
InChIKeyGYDLFHPMBQUUHE-UHFFFAOYSA-N
XLogP5.18
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3,3-difluorocyclobutyl)-2-hydroxyethyl]-N-methylcarbamate
CID 167740963
tert-butyl N-[2-amino-3-(3-fluorocyclobutyl)propyl]-N-methylcarbamate
CID 70328210
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
tert-butyl N-[2-(fluoromethyl)-3-oxopropyl]-N-methylcarbamate
CID 105473883
2-[4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]cyclohexyl]ethyl propanoate
CID 174476583
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (E)-but-2-enedioate
CID 88503602
tert-butyl N-(2-bromopropyl)-N-methylcarbamate
CID 114293384
4-O-tert-butyl 1-O-(2-trimethylsilylethyl) (2R)-2-(sulfanylmethyl)butanedioate
CID 159236421
tert-butyl N-(2-amino-3,3-difluoropropyl)-N-methylcarbamate
CID 105481712
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 58246567) is 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CN(CC(CC(=O)OCC[Si](C)(C)C)CC1CC(F)(F)C1)C(=O)OC(C)(C)C.
What is the InChIKey of 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is GYDLFHPMBQUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F2NO4Si/c1-19(2,3)27-18(25)23(4)14-15(10-16-12-20(21,22)13-16)11-17(24)26-8-9-28(5,6)7/h15-16H,8-14H2,1-7H3.
What are the key properties of 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 421.60 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 3-[(3,3-difluorocyclobutyl)methyl]-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 58246567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).