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

C12H21NO5 — CID 134988529

IUPACtert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12OCCC(C)(CO1)O2
InChIInChI=1S/C12H21NO5/c1-10(2,3)17-9(14)13-7-12-15-6-5-11(4,18-12)8-16-12/h5-8H2,1-4H3,(H,13,14)
InChIKeyNUYZQJLKKAUERP-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.39
Rot. Bonds2

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

tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate (PubChem CID 134988529) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
PubChem CID134988529
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC12OCCC(C)(CO1)O2
InChIInChI=1S/C12H21NO5/c1-10(2,3)17-9(14)13-7-12-15-6-5-11(4,18-12)8-16-12/h5-8H2,1-4H3,(H,13,14)
InChIKeyNUYZQJLKKAUERP-UHFFFAOYSA-N
XLogP1.39
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate (CID 134988529) is tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC12OCCC(C)(CO1)O2.
What is the InChIKey of tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
The InChIKey is NUYZQJLKKAUERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-10(2,3)17-9(14)13-7-12-15-6-5-11(4,18-12)8-16-12/h5-8H2,1-4H3,(H,13,14).
What are the key properties of tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate?
tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate has a molecular weight of 259.30 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)methyl]carbamate is sourced from PubChem (CID 134988529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).