tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide

C17H33N2O3Si- — CID 153112392

IUPACtert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide
SMILESCC(C)(C)OC(=O)N1CC(O[SiH-](C)(C)C(C)(C)C)CC1CC#N
InChIInChI=1S/C17H33N2O3Si/c1-16(2,3)21-15(20)19-12-14(11-13(19)9-10-18)22-23(7,8)17(4,5)6/h13-14,23H,9,11-12H2,1-8H3/q-1
InChIKeyVTENACDHNSPTIR-UHFFFAOYSA-N
MW341.55 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide

tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide (PubChem CID 153112392) has the molecular formula C17H33N2O3Si- and a molecular weight of 341.55 g/mol. Its IUPAC name is tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide.

Molecular Properties

Compound Nametert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide
PubChem CID153112392
Molecular FormulaC17H33N2O3Si-
Molecular Weight341.55 g/mol
Exact Mass341.23
IUPAC Nametert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide
SMILESCC(C)(C)OC(=O)N1CC(O[SiH-](C)(C)C(C)(C)C)CC1CC#N
InChIInChI=1S/C17H33N2O3Si/c1-16(2,3)21-15(20)19-12-14(11-13(19)9-10-18)22-23(7,8)17(4,5)6/h13-14,23H,9,11-12H2,1-8H3/q-1
InChIKeyVTENACDHNSPTIR-UHFFFAOYSA-N
XLogP4.03
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 54.03
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,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867
(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
tert-butyl 2-(hydroxymethyl)-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 139708119
tert-butyl 2-(aminomethyl)-4-methoxypyrrolidine-1-carboxylate
CID 77452832
2-[(2S,4S)-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 146155270
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
tert-butyl 3-(cyanomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84810505
tert-butyl (2S,4R)-2-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxypyrrolidine-1-carboxylate
CID 45026939
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate
CID 88545478

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide?
The IUPAC name of tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide (CID 153112392) is tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide.
What is the SMILES notation for tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide?
The canonical SMILES for tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide is CC(C)(C)OC(=O)N1CC(O[SiH-](C)(C)C(C)(C)C)CC1CC#N.
What is the InChIKey of tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide?
The InChIKey is VTENACDHNSPTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N2O3Si/c1-16(2,3)21-15(20)19-12-14(11-13(19)9-10-18)22-23(7,8)17(4,5)6/h13-14,23H,9,11-12H2,1-8H3/q-1.
What are the key properties of tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide?
tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide has a molecular weight of 341.55 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[5-(cyanomethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-dimethylsilanuide is sourced from PubChem (CID 153112392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).