tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate

C52H69ClN4O6Si2 — CID 161205807

IUPACtert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.[C-]#[N+]C1CN(C(=O)OC(C)(C)C)CC1O.[C-]#[N+]C1CN(C(=O)OC(C)(C)C)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34N2O3Si.C16H19ClSi.C10H16N2O3/c1-25(2,3)30-24(29)28-18-22(27-7)23(19-28)31-32(26(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(2,3)15-9(14)12-5-7(11-4)8(13)6-12/h8-17,22-23H,18-19H2,1-6H3;4-13H,1-3H3;7-8,13H,5-6H2,1-3H3
InChIKeyUVORBESZBYUFLB-UHFFFAOYSA-N
MW937.77 g/mol
LogP9.14
Rot. Bonds6

About tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate

tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate (PubChem CID 161205807) has the molecular formula C52H69ClN4O6Si2 and a molecular weight of 937.77 g/mol. Its IUPAC name is tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate
PubChem CID161205807
Molecular FormulaC52H69ClN4O6Si2
Molecular Weight937.77 g/mol
Exact Mass936.44
IUPAC Nametert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.[C-]#[N+]C1CN(C(=O)OC(C)(C)C)CC1O.[C-]#[N+]C1CN(C(=O)OC(C)(C)C)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C26H34N2O3Si.C16H19ClSi.C10H16N2O3/c1-25(2,3)30-24(29)28-18-22(27-7)23(19-28)31-32(26(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(2,3)15-9(14)12-5-7(11-4)8(13)6-12/h8-17,22-23H,18-19H2,1-6H3;4-13H,1-3H3;7-8,13H,5-6H2,1-3H3
InChIKeyUVORBESZBYUFLB-UHFFFAOYSA-N
XLogP9.14
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.77
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[tert-butyl(diphenyl)silyl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 140920935
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidine-1-carboxylate
CID 131747989
(2R,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 169225341
tert-butyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 11351099
tert-butyl 8-[tert-butyl(diphenyl)silyl]oxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 171498404
tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpiperidine-1-carboxylate
CID 166543577
3-[tert-butyl(diphenyl)silyl]oxy-4-ethenylpyrrolidine-1-carboxylic acid
CID 67033690
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidin-2-one
CID 171692304
tert-butyl (3S,4S)-3-hydroxy-4-phenylsulfanylpyrrolidine-1-carboxylate
CID 10613806
1-O-tert-butyl 5-O-methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2,3-dihydropyrrole-1,5-dicarboxylate
CID 68640757
3-[tert-butyl(diphenyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 85218514
tert-butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 156837021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate (CID 161205807) is tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate is CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.[C-]#[N+]C1CN(C(=O)OC(C)(C)C)CC1O.[C-]#[N+]C1CN(C(=O)OC(C)(C)C)CC1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate?
The InChIKey is UVORBESZBYUFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3Si.C16H19ClSi.C10H16N2O3/c1-25(2,3)30-24(29)28-18-22(27-7)23(19-28)31-32(26(4,5)6,20-14-10-8-11-15-20)21-16-12-9-13-17-21;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-10(2,3)15-9(14)12-5-7(11-4)8(13)6-12/h8-17,22-23H,18-19H2,1-6H3;4-13H,1-3H3;7-8,13H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate?
tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate has a molecular weight of 937.77 g/mol, XLogP of 9.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[tert-butyl(diphenyl)silyl]oxy-4-isocyanopyrrolidine-1-carboxylate;tert-butyl-chloro-diphenylsilane;tert-butyl 3-hydroxy-4-isocyanopyrrolidine-1-carboxylate is sourced from PubChem (CID 161205807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).