tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate

C33H49NO4Si — CID 69315149

IUPACtert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)N(C)C(=O)[C@H]1CCC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C33H49NO4Si/c1-24(2)29(31(36)37-32(3,4)5)34(9)30(35)25-17-16-18-26(23-25)38-39(33(6,7)8,27-19-12-10-13-20-27)28-21-14-11-15-22-28/h10-15,19-22,24-26,29H,16-18,23H2,1-9H3/t25-,26+,29?/m0/s1
InChIKeyWBGINVOKWRJAQX-YTUWVCBBSA-N
MW551.84 g/mol
LogP5.95
Rot. Bonds8

About tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate

tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate (PubChem CID 69315149) has the molecular formula C33H49NO4Si and a molecular weight of 551.84 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate
PubChem CID69315149
Molecular FormulaC33H49NO4Si
Molecular Weight551.84 g/mol
Exact Mass551.34
IUPAC Nametert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OC(C)(C)C)N(C)C(=O)[C@H]1CCC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C33H49NO4Si/c1-24(2)29(31(36)37-32(3,4)5)34(9)30(35)25-17-16-18-26(23-25)38-39(33(6,7)8,27-19-12-10-13-20-27)28-21-14-11-15-22-28/h10-15,19-22,24-26,29H,16-18,23H2,1-9H3/t25-,26+,29?/m0/s1
InChIKeyWBGINVOKWRJAQX-YTUWVCBBSA-N
XLogP5.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.84
LogP ≤ 55.95
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 4-[(1R,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
CID 69241608
tert-butyl 4-[3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2,2-dimethylbutanoate
CID 21082808
4-[tert-butyl(diphenyl)silyl]oxy-N-methoxy-N-methylcyclohexane-1-carboxamide
CID 89407420
2-[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetaldehyde
CID 86594888
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
4-[(1R,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexyl]butanoic acid
CID 69240889
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
propan-2-yl 4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carboxylate
CID 71016910
tert-butyl-(3-butylcyclohexyl)oxy-diphenylsilane
CID 58800360
2-[2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]-2-oxoacetaldehyde
CID 171085570
4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diamine;4-[tert-butyl(diphenyl)silyl]oxycyclopentane-1,2-diol
CID 159197453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate (CID 69315149) is tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate is CC(C)C(C(=O)OC(C)(C)C)N(C)C(=O)[C@H]1CCC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is WBGINVOKWRJAQX-YTUWVCBBSA-N. The full InChI is InChI=1S/C33H49NO4Si/c1-24(2)29(31(36)37-32(3,4)5)34(9)30(35)25-17-16-18-26(23-25)38-39(33(6,7)8,27-19-12-10-13-20-27)28-21-14-11-15-22-28/h10-15,19-22,24-26,29H,16-18,23H2,1-9H3/t25-,26+,29?/m0/s1.
What are the key properties of tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate?
tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 551.84 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1S,3R)-3-[tert-butyl(diphenyl)silyl]oxycyclohexanecarbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 69315149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).