tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate

C21H40N2O3Si — CID 14179483

IUPACtert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40N2O3Si/c1-20(2,3)25-19(24)23-17(14-16-12-10-9-11-13-16)18(15-22)26-27(7,8)21(4,5)6/h16-18H,9-14H2,1-8H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyPARILARUZSRYTL-ZWKOTPCHSA-N
MW396.65 g/mol
LogP5.76
Rot. Bonds6

About tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate

tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate (PubChem CID 14179483) has the molecular formula C21H40N2O3Si and a molecular weight of 396.65 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate
PubChem CID14179483
Molecular FormulaC21H40N2O3Si
Molecular Weight396.65 g/mol
Exact Mass396.28
IUPAC Nametert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](C#N)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40N2O3Si/c1-20(2,3)25-19(24)23-17(14-16-12-10-9-11-13-16)18(15-22)26-27(7,8)21(4,5)6/h16-18H,9-14H2,1-8H3,(H,23,24)/t17-,18+/m0/s1
InChIKeyPARILARUZSRYTL-ZWKOTPCHSA-N
XLogP5.76
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
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-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate (CID 14179483) is tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](C#N)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate?
The InChIKey is PARILARUZSRYTL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H40N2O3Si/c1-20(2,3)25-19(24)23-17(14-16-12-10-9-11-13-16)18(15-22)26-27(7,8)21(4,5)6/h16-18H,9-14H2,1-8H3,(H,23,24)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate?
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate has a molecular weight of 396.65 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate is sourced from PubChem (CID 14179483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).