tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate

C28H42N2O3Si — CID 173018657

IUPACtert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCC(C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)CC1N
InChIInChI=1S/C28H42N2O3Si/c1-26(2,3)24(20-17-18-28(30,23(29)19-20)25(31)32-27(4,5)6)33-34(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,34H,17-19,29-30H2,1-6H3
InChIKeyUUKAHIOJIAFZFH-UHFFFAOYSA-N
MW482.74 g/mol
LogP3.12
Rot. Bonds6

About tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate

tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate (PubChem CID 173018657) has the molecular formula C28H42N2O3Si and a molecular weight of 482.74 g/mol. Its IUPAC name is tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate
PubChem CID173018657
Molecular FormulaC28H42N2O3Si
Molecular Weight482.74 g/mol
Exact Mass482.30
IUPAC Nametert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1(N)CCC(C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)CC1N
InChIInChI=1S/C28H42N2O3Si/c1-26(2,3)24(20-17-18-28(30,23(29)19-20)25(31)32-27(4,5)6)33-34(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,34H,17-19,29-30H2,1-6H3
InChIKeyUUKAHIOJIAFZFH-UHFFFAOYSA-N
XLogP3.12
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.74
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S,4R)-2-amino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexyl]carbamate
CID 173121597
4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1,2-diamine
CID 173121594
(1-cyclobutyl-2,2-dimethylpropoxy)-diphenylsilane
CID 173387668
trans-tert-butyl (1S,2R)-1,2-diaminocyclopentane-1-carboxylate
CID 68828762
tert-butyl 2-(1-diphenylsilyloxy-2,2-dimethylpropyl)-2,3-dihydropyrrole-1-carboxylate
CID 173493419
[(1S,2S,3S)-2,3-bis(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclobutyl]-phenylmethanone
CID 173309254
[2,2-dimethyl-1-[(2R)-thiiran-2-yl]propoxy]-diphenylsilane
CID 154162263
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
4-(1-diphenylsilyloxy-2,2-dimethylpropyl)-1-(5-hydroxycyclooctyl)-3,3-dimethylpyrrolidin-2-one
CID 173005126
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl N-[(3S)-4-diphenylsilyloxy-1-hydroxy-5,5-dimethylhexan-3-yl]carbamate
CID 173184420

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate (CID 173018657) is tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1(N)CCC(C(O[SiH](c2ccccc2)c2ccccc2)C(C)(C)C)CC1N.
What is the InChIKey of tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate?
The InChIKey is UUKAHIOJIAFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3Si/c1-26(2,3)24(20-17-18-28(30,23(29)19-20)25(31)32-27(4,5)6)33-34(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,20,23-24,34H,17-19,29-30H2,1-6H3.
What are the key properties of tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate?
tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate has a molecular weight of 482.74 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2-diamino-4-(1-diphenylsilyloxy-2,2-dimethylpropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 173018657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).