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

C13H23NO7 — CID 123325108

IUPACtert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1C2OCC(CO)(O2)C(O)C1O
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
InChIKeyLGLYGISPBZZYBP-UHFFFAOYSA-N
MW305.33 g/mol
LogP-0.94
Rot. Bonds2

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

tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (PubChem CID 123325108) has the molecular formula C13H23NO7 and a molecular weight of 305.33 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
PubChem CID123325108
Molecular FormulaC13H23NO7
Molecular Weight305.33 g/mol
Exact Mass305.15
IUPAC Nametert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1C2OCC(CO)(O2)C(O)C1O
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
InChIKeyLGLYGISPBZZYBP-UHFFFAOYSA-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-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

N-[(1s,2r,3r,4r,5s)-2,3-Dihydroxy-1-(Hydroxymethyl)-6,8-Dioxabicyclo[3.2.1]octan-4-Yl]acetamide
CID 118510949
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 129136835
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 146676892
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(propoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 146676893
N-[(1S,2R,3R,4R,5R)-1-(ethoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 146676894
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(pentoxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 146676895
N-[(1S,2R,3R,4R,5R)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 146676896
N-[(1S,2R,3R,4R,5R)-1-(hexoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 146676897
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]propanamide
CID 146676898
N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylacetamide
CID 146676901
tert-butyl N-[(1S,2R,3R,4R,5R)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate
CID 118520791
tert-butyl (4R)-4-[(2S,4R,5R,6S)-4-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-methoxyoxan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134880949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate (CID 123325108) is tert-butyl N-[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-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1C2OCC(CO)(O2)C(O)C1O.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
The InChIKey is LGLYGISPBZZYBP-UHFFFAOYSA-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.
What are the key properties of tert-butyl N-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate?
tert-butyl N-[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-[2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123325108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).