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

C15H27NO5 — CID 134920470

IUPACtert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C12OCCC(C)(CO1)O2
InChIInChI=1S/C15H27NO5/c1-10(2)11(16-12(17)20-13(3,4)5)15-18-8-7-14(6,21-15)9-19-15/h10-11H,7-9H2,1-6H3,(H,16,17)
InChIKeyHOUQSVPUGIYOQI-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.42
Rot. Bonds3

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

tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (PubChem CID 134920470) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
PubChem CID134920470
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C12OCCC(C)(CO1)O2
InChIInChI=1S/C15H27NO5/c1-10(2)11(16-12(17)20-13(3,4)5)15-18-8-7-14(6,21-15)9-19-15/h10-11H,7-9H2,1-6H3,(H,16,17)
InChIKeyHOUQSVPUGIYOQI-UHFFFAOYSA-N
XLogP2.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate (CID 134920470) is tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C12OCCC(C)(CO1)O2.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
The InChIKey is HOUQSVPUGIYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-10(2)11(16-12(17)20-13(3,4)5)15-18-8-7-14(6,21-15)9-19-15/h10-11H,7-9H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate has a molecular weight of 301.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-(5-methyl-2,7,8-trioxabicyclo[3.2.1]octan-1-yl)propyl]carbamate is sourced from PubChem (CID 134920470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).