tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate

C13H21NO6 — CID 58618383

IUPACtert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate
SMILESCC12COC([C@H](C=O)[15NH]C(=O)OC(C)(C)C)(OC1)OC2
InChIInChI=1S/C13H21NO6/c1-11(2,3)20-10(16)14-9(5-15)13-17-6-12(4,7-18-13)8-19-13/h5,9H,6-8H2,1-4H3,(H,14,16)/t9-,12?,13?/m0/s1/i14+1
InChIKeyQAFXFNWDNUNHIF-ICEMSYQUSA-N
MW288.31 g/mol
LogP0.82
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate (PubChem CID 58618383) has the molecular formula C13H21NO6 and a molecular weight of 288.31 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate
PubChem CID58618383
Molecular FormulaC13H21NO6
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Nametert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate
SMILESCC12COC([C@H](C=O)[15NH]C(=O)OC(C)(C)C)(OC1)OC2
InChIInChI=1S/C13H21NO6/c1-11(2,3)20-10(16)14-9(5-15)13-17-6-12(4,7-18-13)8-19-13/h5,9H,6-8H2,1-4H3,(H,14,16)/t9-,12?,13?/m0/s1/i14+1
InChIKeyQAFXFNWDNUNHIF-ICEMSYQUSA-N
XLogP0.82
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

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CID 145422739
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CID 167012498
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
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tert-butyl N-[(1S)-1-cyclobutyl-2-oxoethyl]carbamate
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tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
CID 174201322
methyl (E,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohept-2-enoate
CID 10613136
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
methyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 10857231

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate (CID 58618383) is tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate is CC12COC([C@H](C=O)[15NH]C(=O)OC(C)(C)C)(OC1)OC2.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate?
The InChIKey is QAFXFNWDNUNHIF-ICEMSYQUSA-N. The full InChI is InChI=1S/C13H21NO6/c1-11(2,3)20-10(16)14-9(5-15)13-17-6-12(4,7-18-13)8-19-13/h5,9H,6-8H2,1-4H3,(H,14,16)/t9-,12?,13?/m0/s1/i14+1.
What are the key properties of tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate has a molecular weight of 288.31 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58618383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).