tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate

C47H65NO5Si2 — CID 46932889

IUPACtert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC[C@@H](N(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C47H65NO5Si2/c1-45(2,3)53-44(50)41-31-22-32-42(43(41)49)48(33-35-51-54(46(4,5)6,37-23-14-10-15-24-37)38-25-16-11-17-26-38)34-36-52-55(47(7,8)9,39-27-18-12-19-28-39)40-29-20-13-21-30-40/h10-21,23-30,41-43,49H,22,31-36H2,1-9H3/t41-,42+,43+/m0/s1
InChIKeyREBPWJVPBHBIJP-VDXPIPGDSA-N
MW780.21 g/mol
LogP7.31
Rot. Bonds14

About tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate

tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate (PubChem CID 46932889) has the molecular formula C47H65NO5Si2 and a molecular weight of 780.21 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate
PubChem CID46932889
Molecular FormulaC47H65NO5Si2
Molecular Weight780.21 g/mol
Exact Mass779.44
IUPAC Nametert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC[C@@H](N(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C47H65NO5Si2/c1-45(2,3)53-44(50)41-31-22-32-42(43(41)49)48(33-35-51-54(46(4,5)6,37-23-14-10-15-24-37)38-25-16-11-17-26-38)34-36-52-55(47(7,8)9,39-27-18-12-19-28-39)40-29-20-13-21-30-40/h10-21,23-30,41-43,49H,22,31-36H2,1-9H3/t41-,42+,43+/m0/s1
InChIKeyREBPWJVPBHBIJP-VDXPIPGDSA-N
XLogP7.31
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.21
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-1-[(1R,2R)-2-hydroxycyclopentyl]propyl]carbamate
CID 157218983
tert-butyl (2S,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxypiperidine-1-carboxylate
CID 11431341
tert-butyl N-but-3-enyl-N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]carbamate
CID 71489209
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
trans-tert-butyl (1S,2S)-2-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-methylsulfonyloxyethyl]cyclopropane-1-carboxylate
CID 11763044
tert-butyl 2-[[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoate
CID 69060280
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
tert-butyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]piperidine-1-carboxylate
CID 175712806
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
2-[benzyl-[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]acetic acid
CID 67674409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate (CID 46932889) is tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate is CC(C)(C)OC(=O)[C@H]1CCC[C@@H](N(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O.
What is the InChIKey of tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate?
The InChIKey is REBPWJVPBHBIJP-VDXPIPGDSA-N. The full InChI is InChI=1S/C47H65NO5Si2/c1-45(2,3)53-44(50)41-31-22-32-42(43(41)49)48(33-35-51-54(46(4,5)6,37-23-14-10-15-24-37)38-25-16-11-17-26-38)34-36-52-55(47(7,8)9,39-27-18-12-19-28-39)40-29-20-13-21-30-40/h10-21,23-30,41-43,49H,22,31-36H2,1-9H3/t41-,42+,43+/m0/s1.
What are the key properties of tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate?
tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate has a molecular weight of 780.21 g/mol, XLogP of 7.31, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R)-3-[bis[2-[tert-butyl(diphenyl)silyl]oxyethyl]amino]-2-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 46932889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).