benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate

C19H27NO5 — CID 67298262

IUPACbenzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2
InChIInChI=1S/C19H27NO5/c1-14(2)9-16(19-23-11-18(3,12-24-19)13-25-19)20-17(21)22-10-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,20,21)
InChIKeyDECZJBUYTXJMPK-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.06
Rot. Bonds6

About benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate

benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate (PubChem CID 67298262) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
PubChem CID67298262
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namebenzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2
InChIInChI=1S/C19H27NO5/c1-14(2)9-16(19-23-11-18(3,12-24-19)13-25-19)20-17(21)22-10-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,20,21)
InChIKeyDECZJBUYTXJMPK-UHFFFAOYSA-N
XLogP3.06
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[2-hydroxy-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 53422332
benzyl N-[(1S,2S)-2-(1,3-dioxoisoindol-2-yl)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 100944909
benzyl N-[4-methyl-1-[[4-methyl-1-[[1-(2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 75184881
benzyl N-[(1S,2S)-2-azido-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-2-phenylethyl]carbamate
CID 10788449
benzyl N-[4-methyl-1-[[(2S)-1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 87280993
benzyl N-[(2S)-1-[[(2S)-1-[[(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 138753088
trans-tert-butyl (1R,2R)-2-[(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)-(phenylmethoxycarbonylamino)methyl]cyclopropane-1-carboxylate
CID 10550746
benzyl N-(2-methyl-6-oxoheptan-4-yl)carbamate
CID 11780822
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate?
The IUPAC name of benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate (CID 67298262) is benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate.
What is the SMILES notation for benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate?
The canonical SMILES for benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate is CC(C)CC(NC(=O)OCc1ccccc1)C12OCC(C)(CO1)CO2.
What is the InChIKey of benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate?
The InChIKey is DECZJBUYTXJMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-14(2)9-16(19-23-11-18(3,12-24-19)13-25-19)20-17(21)22-10-15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3,(H,20,21).
What are the key properties of benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate?
benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butyl]carbamate is sourced from PubChem (CID 67298262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).