tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid

C21H42N2O5Si — CID 67192642

IUPACtert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid
SMILESCN(C[C@H]([C@@H](O)C1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C21H42N2O5Si/c1-21(2,3)23(19(25)26)17(18(24)16-11-9-8-10-12-16)15-22(4)20(27)28-13-14-29(5,6)7/h16-18,24H,8-15H2,1-7H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyAMBFXCYHNGDASN-MSOLQXFVSA-N
MW430.66 g/mol
LogP4.48
Rot. Bonds8

About tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid

tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid (PubChem CID 67192642) has the molecular formula C21H42N2O5Si and a molecular weight of 430.66 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid
PubChem CID67192642
Molecular FormulaC21H42N2O5Si
Molecular Weight430.66 g/mol
Exact Mass430.29
IUPAC Nametert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid
SMILESCN(C[C@H]([C@@H](O)C1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)OCC[Si](C)(C)C
InChIInChI=1S/C21H42N2O5Si/c1-21(2,3)23(19(25)26)17(18(24)16-11-9-8-10-12-16)15-22(4)20(27)28-13-14-29(5,6)7/h16-18,24H,8-15H2,1-7H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyAMBFXCYHNGDASN-MSOLQXFVSA-N
XLogP4.48
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid (CID 67192642) is tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid is CN(C[C@H]([C@@H](O)C1CCCCC1)N(C(=O)O)C(C)(C)C)C(=O)OCC[Si](C)(C)C.
What is the InChIKey of tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid?
The InChIKey is AMBFXCYHNGDASN-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H42N2O5Si/c1-21(2,3)23(19(25)26)17(18(24)16-11-9-8-10-12-16)15-22(4)20(27)28-13-14-29(5,6)7/h16-18,24H,8-15H2,1-7H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid?
tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid has a molecular weight of 430.66 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-1-cyclohexyl-1-hydroxy-3-[methyl(2-trimethylsilylethoxycarbonyl)amino]propan-2-yl]carbamic acid is sourced from PubChem (CID 67192642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).