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

C25H52N2O3Si — CID 18603361

IUPACtert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate
SMILESCC(C)CNC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H52N2O3Si/c1-19(2)17-26-18-22(30-31(9,10)25(6,7)8)21(16-20-14-12-11-13-15-20)27-23(28)29-24(3,4)5/h19-22,26H,11-18H2,1-10H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyQBBNTNLDPCELPX-FCHUYYIVSA-N
MW456.79 g/mol
LogP6.49
Rot. Bonds10

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

tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate (PubChem CID 18603361) has the molecular formula C25H52N2O3Si and a molecular weight of 456.79 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate
PubChem CID18603361
Molecular FormulaC25H52N2O3Si
Molecular Weight456.79 g/mol
Exact Mass456.37
IUPAC Nametert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate
SMILESCC(C)CNC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H52N2O3Si/c1-19(2)17-26-18-22(30-31(9,10)25(6,7)8)21(16-20-14-12-11-13-15-20)27-23(28)29-24(3,4)5/h19-22,26H,11-18H2,1-10H3,(H,27,28)/t21-,22+/m0/s1
InChIKeyQBBNTNLDPCELPX-FCHUYYIVSA-N
XLogP6.49
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.79
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-[(2,2,2-trifluoroacetyl)amino]butan-2-yl]carbamate
CID 54240855
tert-butyl N-(1-cyano-3-cyclohexyl-1-trimethylsilyloxypropan-2-yl)carbamate
CID 134874810
tert-butyl N-[(1R,2S)-1-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpropan-2-yl]carbamate
CID 134933901
tert-butyl N-[(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyano-3-cyclohexylpropan-2-yl]carbamate
CID 14179483
(2R 3S)-N-[(tert-butyloxy)carbonyl]-3-amino-2-(triisopropylsilyloxy)-4-cyclohexyl-1-butanol
CID 15281983
tert-butyl N-[4-amino-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylbutan-2-yl]carbamate
CID 17802428
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[carbamoyl(2-methylpropyl)amino]-1-cyclohexylbutan-2-yl]carbamate
CID 18603362
Boc-bAla(2S-OTBDMS,3R-CH2cHex)-NH2
CID 18631429
tert-butyl N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-trimethylsilylbutan-2-yl]carbamate
CID 18659855
tert-butyl N-(1-cyclohexyl-3-hydroxy-4-trimethylsilylbutan-2-yl)carbamate
CID 18917802
Trans-N-t-butoxycarbonyl-4-(1-t-butyldimethylsilyloxyethyl)cyclohexylmethylamine
CID 22106783
n-t-Butoxycarbonyl-2-(trans-4-t-butyldimethylsilyloxymethylcyclohexyl)ethylamine
CID 22106829

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate (CID 18603361) is tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate is CC(C)CNC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate?
The InChIKey is QBBNTNLDPCELPX-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H52N2O3Si/c1-19(2)17-26-18-22(30-31(9,10)25(6,7)8)21(16-20-14-12-11-13-15-20)27-23(28)29-24(3,4)5/h19-22,26H,11-18H2,1-10H3,(H,27,28)/t21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate has a molecular weight of 456.79 g/mol, XLogP of 6.49, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4-(2-methylpropylamino)butan-2-yl]carbamate is sourced from PubChem (CID 18603361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).