benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate

C23H37NO3Si — CID 91459169

IUPACbenzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
SMILESCC=C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-7-11-19-16-20(27-28(5,6)23(2,3)4)14-15-21(19)24-22(25)26-17-18-12-9-8-10-13-18/h7-13,19-21H,14-17H2,1-6H3,(H,24,25)/t19-,20-,21+/m1/s1
InChIKeyGQJDILYJRVVXBS-NJYVYQBISA-N
MW403.64 g/mol
LogP6.05
Rot. Bonds6

About benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate

benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate (PubChem CID 91459169) has the molecular formula C23H37NO3Si and a molecular weight of 403.64 g/mol. Its IUPAC name is benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
PubChem CID91459169
Molecular FormulaC23H37NO3Si
Molecular Weight403.64 g/mol
Exact Mass403.25
IUPAC Namebenzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
SMILESCC=C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C23H37NO3Si/c1-7-11-19-16-20(27-28(5,6)23(2,3)4)14-15-21(19)24-22(25)26-17-18-12-9-8-10-13-18/h7-13,19-21H,14-17H2,1-6H3,(H,24,25)/t19-,20-,21+/m1/s1
InChIKeyGQJDILYJRVVXBS-NJYVYQBISA-N
XLogP6.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.64
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 160532130
[(1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexyl] formate
CID 87623364
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
CID 11112534
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263
dimethyl 2-[[(2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]propanedioate
CID 15671502
benzyl N-[(1S,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentyl]carbamate
CID 10918212
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 100997156
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate (CID 91459169) is benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate is CC=C[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate?
The InChIKey is GQJDILYJRVVXBS-NJYVYQBISA-N. The full InChI is InChI=1S/C23H37NO3Si/c1-7-11-19-16-20(27-28(5,6)23(2,3)4)14-15-21(19)24-22(25)26-17-18-12-9-8-10-13-18/h7-13,19-21H,14-17H2,1-6H3,(H,24,25)/t19-,20-,21+/m1/s1.
What are the key properties of benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate?
benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate has a molecular weight of 403.64 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate is sourced from PubChem (CID 91459169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).