benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate

C24H39NO3Si — CID 11112534

IUPACbenzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
SMILESC=CCC[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39NO3Si/c1-7-8-15-20-16-12-17-21(22(20)28-29(5,6)24(2,3)4)25-23(26)27-18-19-13-10-9-11-14-19/h7,9-11,13-14,20-22H,1,8,12,15-18H2,2-6H3,(H,25,26)/t20-,21+,22?/m0/s1
InChIKeyOKNBSMXUWCUALF-UGGDCYSXSA-N
MW417.67 g/mol
LogP6.44
Rot. Bonds8

About benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate

benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate (PubChem CID 11112534) has the molecular formula C24H39NO3Si and a molecular weight of 417.67 g/mol. Its IUPAC name is benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
PubChem CID11112534
Molecular FormulaC24H39NO3Si
Molecular Weight417.67 g/mol
Exact Mass417.27
IUPAC Namebenzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate
SMILESC=CCC[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39NO3Si/c1-7-8-15-20-16-12-17-21(22(20)28-29(5,6)24(2,3)4)25-23(26)27-18-19-13-10-9-11-14-19/h7,9-11,13-14,20-22H,1,8,12,15-18H2,2-6H3,(H,25,26)/t20-,21+,22?/m0/s1
InChIKeyOKNBSMXUWCUALF-UGGDCYSXSA-N
XLogP6.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.67
LogP ≤ 56.44
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 N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907
benzyl N-[(1S,2R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopropyl]carbamate
CID 148595263
tert-butyl 3-[(2S)-2-[3-[(1R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(phenylmethoxycarbonylamino)cyclohexyl]propanoylamino]-3-methoxy-3-oxopropyl]indole-1-carboxylate
CID 11814612
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-prop-1-enylcyclohexyl]carbamate
CID 91459169
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
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-[2-(dimethylamino)cyclopentyl]carbamate
CID 23349723
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate (CID 11112534) is benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate is C=CCC[C@H]1CCC[C@@H](NC(=O)OCc2ccccc2)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
The InChIKey is OKNBSMXUWCUALF-UGGDCYSXSA-N. The full InChI is InChI=1S/C24H39NO3Si/c1-7-8-15-20-16-12-17-21(22(20)28-29(5,6)24(2,3)4)25-23(26)27-18-19-13-10-9-11-14-19/h7,9-11,13-14,20-22H,1,8,12,15-18H2,2-6H3,(H,25,26)/t20-,21+,22?/m0/s1.
What are the key properties of benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate?
benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate has a molecular weight of 417.67 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3R)-3-but-3-enyl-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]carbamate is sourced from PubChem (CID 11112534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).