tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate

C21H42N2O4Si — CID 18631429

IUPACtert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C(C)(C)C)C(N)=O
InChIInChI=1S/C21H42N2O4Si/c1-20(2,3)26-19(25)23-16(14-15-12-10-9-11-13-15)17(18(22)24)27-28(7,8)21(4,5)6/h15-17H,9-14H2,1-8H3,(H2,22,24)(H,23,25)/t16-,17+/m1/s1
InChIKeyFHHAJNICUQGLTF-SJORKVTESA-N
MW414.66 g/mol
LogP4.73
Rot. Bonds7

About tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate (PubChem CID 18631429) has the molecular formula C21H42N2O4Si and a molecular weight of 414.66 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate
PubChem CID18631429
Molecular FormulaC21H42N2O4Si
Molecular Weight414.66 g/mol
Exact Mass414.29
IUPAC Nametert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C(C)(C)C)C(N)=O
InChIInChI=1S/C21H42N2O4Si/c1-20(2,3)26-19(25)23-16(14-15-12-10-9-11-13-15)17(18(22)24)27-28(7,8)21(4,5)6/h15-17H,9-14H2,1-8H3,(H2,22,24)(H,23,25)/t16-,17+/m1/s1
InChIKeyFHHAJNICUQGLTF-SJORKVTESA-N
XLogP4.73
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.66
LogP ≤ 54.73
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 N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate (CID 18631429) is tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)[C@H](O[Si](C)(C)C(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate?
The InChIKey is FHHAJNICUQGLTF-SJORKVTESA-N. The full InChI is InChI=1S/C21H42N2O4Si/c1-20(2,3)26-19(25)23-16(14-15-12-10-9-11-13-15)17(18(22)24)27-28(7,8)21(4,5)6/h15-17H,9-14H2,1-8H3,(H2,22,24)(H,23,25)/t16-,17+/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate has a molecular weight of 414.66 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18631429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).