tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate

C17H32N2O3Si — CID 11313822

IUPACtert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32N2O3Si/c1-16(2,3)22-15(20)19-11-13(10-18)9-14(19)12-21-23(7,8)17(4,5)6/h13-14H,9,11-12H2,1-8H3/t13-,14+/m1/s1
InChIKeyYJYAGWMWVPWYCR-KGLIPLIRSA-N
MW340.54 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate (PubChem CID 11313822) has the molecular formula C17H32N2O3Si and a molecular weight of 340.54 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate
PubChem CID11313822
Molecular FormulaC17H32N2O3Si
Molecular Weight340.54 g/mol
Exact Mass340.22
IUPAC Nametert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32N2O3Si/c1-16(2,3)22-15(20)19-11-13(10-18)9-14(19)12-21-23(7,8)17(4,5)6/h13-14H,9,11-12H2,1-8H3/t13-,14+/m1/s1
InChIKeyYJYAGWMWVPWYCR-KGLIPLIRSA-N
XLogP4.16
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.16
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 (2R,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 10948988
tert-butyl (2R,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11014458
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 142420572
tert-butyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 101247389
Tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 85342238
tert-butyl (2S,3R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-cyano-5-methylpyrrolidine-1-carboxylate
CID 5323982
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylpyrrolidine-1-carboxylate
CID 11088799
Tert-butyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 14629878
tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 14629879
(2S,4S)-1-(tert-butoxycarbonyl)-4-cyano-2-methoxymethylpyrrolidine
CID 15117249
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-methylazetidin-3-yl)pyrrolidine-1-carboxylate
CID 18657871
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-ethylazetidin-3-yl)pyrrolidine-1-carboxylate
CID 18657890

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate (CID 11313822) is tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C#N)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate?
The InChIKey is YJYAGWMWVPWYCR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H32N2O3Si/c1-16(2,3)22-15(20)19-11-13(10-18)9-14(19)12-21-23(7,8)17(4,5)6/h13-14H,9,11-12H2,1-8H3/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate has a molecular weight of 340.54 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 11313822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).