tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

C13H23NO7 — CID 123448599

IUPACtert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14(4)7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,5-6H2,1-4H3/t7-,8-,9-,10+,13+/m1/s1
InChIKeyLGLYGISPBZZYBP-LGMRYKSHSA-N
MW305.33 g/mol
LogP-0.94
Rot. Bonds2

About tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate

tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (PubChem CID 123448599) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
PubChem CID123448599
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Nametert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14(4)7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,5-6H2,1-4H3/t7-,8-,9-,10+,13+/m1/s1
InChIKeyLGLYGISPBZZYBP-LGMRYKSHSA-N
XLogP-0.94
TPSA108.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (CID 123448599) is tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1[C@H]2OC[C@](CO)(O2)[C@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The InChIKey is LGLYGISPBZZYBP-LGMRYKSHSA-N. The full InChI is InChI=1S/C13H23NO7/c1-12(2,3)21-11(18)14(4)7-8(16)9(17)13(5-15)6-19-10(7)20-13/h7-10,15-17H,5-6H2,1-4H3/t7-,8-,9-,10+,13+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate has a molecular weight of 305.33 g/mol, XLogP of -0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123448599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).