benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate

C15H19NO5 — CID 102092414

IUPACbenzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
SMILESCC12CCOC(CNC(=O)OCc3ccccc3)(OC1)O2
InChIInChI=1S/C15H19NO5/c1-14-7-8-19-15(21-14,20-11-14)10-16-13(17)18-9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,17)
InChIKeyCBOCGGMWOARHKL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.79
Rot. Bonds4

About benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate

benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate (PubChem CID 102092414) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
PubChem CID102092414
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Namebenzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
SMILESCC12CCOC(CNC(=O)OCc3ccccc3)(OC1)O2
InChIInChI=1S/C15H19NO5/c1-14-7-8-19-15(21-14,20-11-14)10-16-13(17)18-9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,17)
InChIKeyCBOCGGMWOARHKL-UHFFFAOYSA-N
XLogP1.79
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Benzyl 2-(((tert-butoxy)carbonyl)amino)acetate
CID 357720
[(S)-[(1R,5S,7R)-5-methyl-6,8-dioxabicyclo[3.2.1]octan-7-yl]-phenylmethyl] N-(3-morpholin-4-ylpropyl)carbamate
CID 44142957
benzyl N-[2-(methoxymethoxy)ethyl]carbamate
CID 14654468
Benzyl (2,2-dimethoxyethyl)carbamate
CID 10800009
2-(2-Methyloxiran-2-yl)ethyl 2-(phenylmethoxycarbonylamino)acetate
CID 85759484
benzyl N-[(1S)-2-hydroxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)ethyl]carbamate
CID 102092416
methyl (3S)-3-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)-3-(phenylmethoxycarbonylamino)propanoate
CID 102092423
benzyl N-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
CID 134920344
(R)-3-Benzyloxy-2-(tert-butoxycarbonylamino)-propane
CID 11254115
CbzNH-PEG2-CH2CH2NH2
CID 23544777
Benzyl [3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbonate
CID 89992134
Propan-2-yloxycarbonyl 2-(phenylmethoxycarbonylamino)acetate
CID 126732743

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
The IUPAC name of benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate (CID 102092414) is benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate.
What is the SMILES notation for benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
The canonical SMILES for benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate is CC12CCOC(CNC(=O)OCc3ccccc3)(OC1)O2.
What is the InChIKey of benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
The InChIKey is CBOCGGMWOARHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-14-7-8-19-15(21-14,20-11-14)10-16-13(17)18-9-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,16,17).
What are the key properties of benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate has a molecular weight of 293.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate is sourced from PubChem (CID 102092414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).